From a2252067c5ea71f2a023b039f80f5151c9df0e43 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 5 Jun 2025 15:11:14 -0700 Subject: [PATCH 1/5] transition to emmet trajectory --- final_atoms_object.xyz | 697 ++++++++++++++++++++++++ src/atomate2/ase/md.py | 8 +- src/atomate2/ase/schemas.py | 87 +-- src/atomate2/ase/utils.py | 57 +- src/atomate2/forcefields/utils.py | 10 +- tests/ase/test_md.py | 19 +- tests/ase/test_utils.py | 13 +- tests/forcefields/flows/test_mpmorph.py | 10 +- tests/forcefields/test_md.py | 9 +- 9 files changed, 809 insertions(+), 101 deletions(-) create mode 100644 final_atoms_object.xyz diff --git a/final_atoms_object.xyz b/final_atoms_object.xyz new file mode 100644 index 0000000000..3bbf3252ff --- /dev/null +++ b/final_atoms_object.xyz @@ -0,0 +1,697 @@ +2 +Lattice="3.348898282690438 0.0 1.9334873250000004 1.1162994275634794 3.1573715802591895 1.9334873250000004 0.0 0.0 3.86697465" Properties=species:S:1:pos:R:3:forces:R:3:magmoms:R:1 energy=-10.6275053024292 free_energy=-10.6275053024292 stress="0.0016163771506398916 4.027308708742794e-09 7.313006644693587e-09 3.780080692905585e-09 0.0016164126573130488 -4.733832437153751e-09 8.263523199047995e-09 -3.811560400635017e-09 0.0016164042754098773" pbc="T T T" +Si 1.11629943 0.78934290 1.93348733 0.00000128 0.00000054 0.00000217 0.00303593 +Si 0.00000000 0.00000000 0.00000000 -0.00000123 -0.00000052 -0.00000215 0.00303593 +5 +Lattice="4.036095543281477 8.287522100003646e-33 2.4713957440662793e-16 -3.763379955891097e-32 4.036095543281477 2.4983806543231e-16 -2.4713957440662793e-16 -2.4444108338094586e-16 4.036095543281477" Properties=species:S:1:pos:R:3:oxi_states:R:1:forces:R:3:magmoms:R:1 energy=-42.016892433166504 free_energy=-42.016892433166504 stress="-8.52626035339199e-05 8.329843126375636e-08 1.0102149872182054e-07 7.555173908713186e-08 -8.547665493097156e-05 -8.735759138289723e-08 9.550448254458388e-08 -7.906776744448507e-08 -8.548099867766723e-05" pbc="T T T" +Ba 2.01804777 2.01804777 2.01804777 2.00000000 0.00000077 0.00000060 -0.00000054 0.01604532 +Ti 0.00000000 0.00000000 0.00000000 4.00000000 0.00000017 -0.00000004 0.00000005 0.10147791 +O 2.01804777 0.00000000 0.00000000 -2.00000000 0.00000020 -0.00000010 0.00000089 0.00899076 +O -0.00000000 2.01804777 0.00000000 -2.00000000 0.00000042 -0.00000015 -0.00000027 0.00899090 +O -0.00000000 -0.00000000 2.01804777 -2.00000000 -0.00000139 -0.00000046 0.00000002 0.00899087 +5 +Lattice="4.1883088593916185 3.838844888010981e-06 7.389632306538722e-06 3.977986055520092e-06 4.00468341636625 1.442844881974897e-07 7.625628211733861e-06 1.4428462592790603e-07 4.004681974550854" Properties=species:S:1:pos:R:3:oxi_states:R:1:forces:R:3:magmoms:R:1 energy=-42.07599639892578 free_energy=-42.07599639892578 stress="-0.00044719374272972345 -4.367848305264488e-06 -1.4921670299372636e-05 -4.385250576888211e-06 8.884070120984688e-05 -2.1339987199553434e-07 -1.4933822967577726e-05 -2.048340519422709e-07 9.06121131265536e-05" pbc="T T T" +Ba 2.17491108 2.00235718 2.00238366 2.00000000 0.00704256 0.00013739 0.00037417 0.01453036 +Ti 0.14168370 0.00010511 0.00030506 4.00000000 0.00566936 0.00111778 0.00323611 0.06393919 +O 1.96946679 -0.00007682 -0.00022572 -2.00000000 -0.00385383 -0.00086482 -0.00247725 0.00131722 +O -0.04677662 2.00230242 -0.00000131 -2.00000000 -0.00440706 -0.00039077 -0.00000216 0.00577754 +O -0.04677617 -0.00000057 2.00222790 -2.00000000 -0.00445132 0.00000068 -0.00113061 0.00577763 +5 +Lattice="4.036095595961351 3.0759087385731083e-33 2.4713957763233983e-16 -1.0944452181633268e-32 4.036095595961351 2.4713957763233983e-16 -2.4713957763233983e-16 -2.471395776323398e-16 4.036095595961351" Properties=species:S:1:pos:R:3:oxi_states:R:1:forces:R:3:magmoms:R:1 energy=-42.016892433166504 free_energy=-42.016892433166504 stress="-8.558442641515285e-05 8.43561025476447e-08 7.9639477235105e-08 7.392235801262359e-08 -8.557413093512878e-05 1.9555406538529496e-07 7.257883538613896e-08 1.926383532691034e-07 -8.556935790693387e-05" pbc="T T T" +Ba 2.01804780 2.01804780 2.01804780 2.00000000 -0.00000116 -0.00000000 0.00000137 0.01604539 +Ti 0.00000000 0.00000000 0.00000000 4.00000000 -0.00000004 -0.00000015 -0.00000017 0.10147783 +O 2.01804780 0.00000000 0.00000000 -2.00000000 -0.00000132 0.00000173 0.00000175 0.00899090 +O -0.00000000 2.01804780 0.00000000 -2.00000000 0.00000123 -0.00000544 -0.00000312 0.00899085 +O -0.00000000 -0.00000000 2.01804780 -2.00000000 0.00000177 0.00000364 0.00000013 0.00899079 +2 +Lattice="3.3433856941434406 -0.007203811140551641 1.8936387477193726 1.1076700254840555 3.154574961928346 1.8936388523463905 -0.03761184238057015 -0.026595492487111926 3.856593806385055" Properties=species:S:1:pos:R:3:forces:R:3:magmoms:R:1 energy=-10.623318672180176 free_energy=-10.623318672180176 stress="0.0027944736648350954 0.000807223841547966 -0.004313268233090639 0.0008072232594713569 0.002223770599812269 -0.0030499035492539406 -0.004313270095735788 -0.0030499068088829517 0.0007361712050624192" pbc="T T T" +Si 1.10586010 0.78196105 2.11478910 -0.05335491 -0.03772673 -0.07799053 0.00251670 +Si -0.00626031 -0.00442668 0.18183812 0.05335493 0.03772674 0.07799055 0.00251670 +2 +Lattice="3.348898282690438 0.0 1.9334873250000004 1.1162994275634794 3.1573715802591895 1.9334873250000004 0.0 0.0 3.86697465" Properties=species:S:1:pos:R:3:forces:R:3:magmoms:R:1 energy=-10.62746810913086 free_energy=-10.62746810913086 stress="0.001611194689758122 -6.065644629416056e-05 2.5777258088055532e-06 -6.0657490394078195e-05 0.0016540243523195386 1.8041904468191206e-06 2.5755575734365266e-06 1.804686007744749e-06 0.0015116761205717921" pbc="T T T" +Si 1.11525230 0.78860243 2.12691738 0.02196105 0.01552795 -0.00188523 0.00303558 +Si 0.00104714 0.00074046 0.19326743 -0.02196106 -0.01552793 0.00188525 0.00303556 +32 +Lattice="9.414879595439329 0.0 5.764951080456251e-16 -5.764951080456251e-16 9.414879595439329 5.764951080456251e-16 0.0 0.0 9.414879595439329" Properties=species:S:1:pos:R:3:stresses:R:6:energies:R:1:forces:R:3 stress="0.0005670723018091794 -1.1573522051913684e-19 1.139724565213325e-19 -1.1573522051913684e-19 0.0005670723018091794 1.2049131815858542e-19 1.139724565213325e-19 1.2049131815858542e-19 0.0005670723018091792" energy=-0.5468220043359697 free_energy=-0.5468220043359697 pbc="T T T" +Ne 0.00000000 0.00000000 0.00000000 0.00001772 0.00001772 0.00001772 0.00000000 0.00000000 0.00000000 -0.01708819 -0.00000000 -0.00000000 0.00000000 +Ne 0.00000000 0.00000000 4.70743980 0.00001772 0.00001772 0.00001772 -0.00000000 0.00000000 0.00000000 -0.01708819 -0.00000000 -0.00000000 -0.00000000 +Ne 9.41487960 4.70743980 0.00000000 0.00001772 0.00001772 0.00001772 0.00000000 -0.00000000 -0.00000000 -0.01708819 -0.00000000 -0.00000000 -0.00000000 +Ne 9.41487960 4.70743980 4.70743980 0.00001772 0.00001772 0.00001772 0.00000000 0.00000000 -0.00000000 -0.01708819 -0.00000000 -0.00000000 0.00000000 +Ne 4.70743980 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0.00001937 0.00000000 0.00000000 0.00000000 -0.01441055 0.00000000 -0.00000000 0.00000000 +Ne 7.43279968 2.47759989 4.95519979 0.00001937 0.00001937 0.00001937 0.00000000 -0.00000000 -0.00000000 -0.01441055 0.00000000 0.00000000 0.00000000 +Ne 7.43279968 7.43279968 0.00000000 0.00001937 0.00001937 0.00001937 0.00000000 0.00000000 -0.00000000 -0.01441055 0.00000000 0.00000000 -0.00000000 +Ne 7.43279968 7.43279968 4.95519979 0.00001937 0.00001937 0.00001937 0.00000000 -0.00000000 -0.00000000 -0.01441055 0.00000000 -0.00000000 -0.00000000 +32 +Lattice="10.405919552853996 0.0 6.371788036293752e-16 -6.371788036293752e-16 10.405919552853996 6.371788036293752e-16 0.0 0.0 10.405919552853996" Properties=species:S:1:pos:R:3:stresses:R:6:energies:R:1:forces:R:3 stress="0.0005162444869168554 -7.935669272141894e-21 7.447280094041498e-21 -7.935669272141894e-21 0.0005162444869168554 5.073969136405478e-21 7.447280094041498e-21 5.073969136405478e-21 0.0005162444869168554" energy=-0.3735370146616402 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2.23749456 4.47498911 0.00000150 0.00000150 0.00000150 0.00000000 0.00000000 -0.00000000 -0.01849146 0.00000000 0.00000000 0.00000000 +Ne 6.71248367 6.71248367 8.94997822 0.00000150 0.00000150 0.00000150 -0.00000000 -0.00000000 -0.00000000 -0.01849146 0.00000000 0.00000000 0.00000000 +Ne 6.71248367 6.71248367 4.47498911 0.00000150 0.00000150 0.00000150 -0.00000000 -0.00000000 -0.00000000 -0.01849146 -0.00000000 -0.00000000 0.00000000 +1 +Lattice="6.360583446072413e-19 2.234185232228724 2.234185232228724 2.234185232228724 5.112622367907171e-19 2.234185232228724 2.234185232228724 2.234185232228724 -2.3828637938748554e-19" Properties=species:S:1:pos:R:3:stresses:R:6:energies:R:1:forces:R:3 stress="1.838046562683837e-05 -9.721935661829762e-21 -9.871738769160878e-21 -9.721935661829762e-21 1.83804656268384e-05 6.700983133916972e-21 -9.871738769160878e-21 6.700983133916972e-21 1.838046562683852e-05" energy=-0.018494767437680804 free_energy=-0.018494767437680804 pbc="T T T" +Ne -0.00000000 -0.00000000 0.00000000 0.00001838 0.00001838 0.00001838 0.00000000 -0.00000000 -0.00000000 -0.01849477 0.00000000 -0.00000000 0.00000000 +1 +Lattice="0.0 2.3 2.3 2.3 0.0 2.3 2.3 2.3 0.0" Properties=species:S:1:pos:R:3:stresses:R:6:energies:R:1:forces:R:3 stress="0.0004368350995586044 2.2277516488976433e-21 -9.541810795117379e-21 2.2277516488976433e-21 0.0004368350995586044 9.754911560475875e-21 -9.541810795117379e-21 9.754911560475875e-21 0.0004368350995586043" energy=-0.0179726955438795 free_energy=-0.0179726955438795 pbc="T T T" +Ne 0.00000000 0.00000000 0.00000000 0.00043684 0.00043684 0.00043684 0.00000000 -0.00000000 0.00000000 -0.01797270 -0.00000000 0.00000000 0.00000000 +16 +Lattice="2.3094010767585034 0.0 0.0 0.0 2.3094010767585034 0.0 0.0 0.0 2.3094010767585034" Properties=species:S:1:pos:R:3:stresses:R:6:energies:R:1:forces:R:3 stress="-26.381646864419334 -4.157945677928218e-14 3.806222026109783e-14 -4.157945677928218e-14 -26.38164686441933 7.593089052286405e-14 3.806222026109783e-14 7.593089052286405e-14 -26.381646864419345" energy=-95.46898979483586 free_energy=-95.46898979483586 pbc="T T T" +Al 0.00000010 0.00000000 0.00000000 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 0.00000000 -0.00000000 -0.00000000 +Al 0.57735027 0.57735027 0.57735027 -1.64885293 -1.64885293 -1.64885293 -0.00000000 0.00000000 -0.00000000 -5.96681186 0.00000000 0.00000000 -0.00000000 +Al 0.00000000 0.00000000 1.15470054 -1.64885293 -1.64885293 -1.64885293 -0.00000000 -0.00000000 -0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 +Al 0.57735027 0.57735027 1.73205081 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 +Al 0.00000000 1.15470054 0.00000000 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 0.00000000 -5.96681186 -0.00000000 -0.00000000 -0.00000000 +Al 0.57735027 1.73205081 0.57735027 -1.64885293 -1.64885293 -1.64885293 -0.00000000 -0.00000000 -0.00000000 -5.96681186 -0.00000000 -0.00000000 0.00000000 +Al 0.00000000 1.15470054 1.15470054 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 +Al 0.57735027 1.73205081 1.73205081 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 +Al 1.15470054 0.00000000 0.00000000 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 -0.00000000 -0.00000000 -0.00000000 +Al 1.73205081 0.57735027 0.57735027 -1.64885293 -1.64885293 -1.64885293 -0.00000000 0.00000000 0.00000000 -5.96681186 -0.00000000 -0.00000000 -0.00000000 +Al 1.15470054 0.00000000 1.15470054 -1.64885293 -1.64885293 -1.64885293 -0.00000000 0.00000000 -0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 +Al 1.73205081 0.57735027 1.73205081 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 +Al 1.15470054 1.15470054 0.00000000 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 -0.00000000 -0.00000000 -0.00000000 +Al 1.73205081 1.73205081 0.57735027 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 -0.00000000 -0.00000000 0.00000000 +Al 1.15470054 1.15470054 1.15470054 -1.64885293 -1.64885293 -1.64885293 -0.00000000 -0.00000000 -0.00000000 -5.96681186 -0.00000000 0.00000000 0.00000000 +Al 1.73205081 1.73205081 1.73205081 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 -0.00000000 0.00000000 0.00000000 +16 +Lattice="2.3094010767585034 0.0 0.0 0.0 2.3094010767585034 0.0 0.0 0.0 2.3094010767585034" Properties=species:S:1:pos:R:3:stresses:R:6:energies:R:1:forces:R:3 stress="-26.38170911378409 7.949772311677567e-16 -1.1919145449269695e-15 7.949772311677567e-16 -26.381739622328116 5.5755910037552755e-15 -1.1919145449269695e-15 5.5755910037552755e-15 -26.381739622328126" energy=-95.46879211722964 free_energy=-95.46879211722964 pbc="T T T" +Al 0.00000010 0.00000000 0.00000000 -1.65028550 -1.65029977 -1.65029977 0.00000000 -0.00000000 0.00000000 -5.96384213 -0.56103905 -0.00000000 -0.00000000 +Al 0.57735027 0.57735027 0.57735027 -1.64979504 -1.65015374 -1.65015374 -0.00130889 -0.00110675 -0.00110675 -5.96439061 0.11631185 0.12989112 0.12989112 +Al 0.00000000 0.00000000 1.15470054 -1.64922932 -1.64922934 -1.64951462 -0.00000000 -0.00000000 0.00000000 -5.96584666 -0.04671095 -0.00000000 -0.00000000 +Al 0.57735027 0.57735027 1.73205081 -1.64979504 -1.65015374 -1.65015374 0.00130889 0.00110675 -0.00110675 -5.96439061 0.11631185 0.12989112 -0.12989112 +Al 0.00000000 1.15470054 0.00000000 -1.64922932 -1.64951462 -1.64922934 0.00000000 -0.00000000 0.00000000 -5.96584666 -0.04671095 -0.00000000 -0.00000000 +Al 0.57735027 1.73205081 0.57735027 -1.64979504 -1.65015374 -1.65015374 0.00130889 -0.00110675 0.00110675 -5.96439061 0.11631185 -0.12989112 0.12989112 +Al 0.00000000 1.15470054 1.15470054 -1.64819389 -1.64847833 -1.64847833 0.00000000 -0.00000000 0.00000000 -5.96777355 0.06546642 -0.00000000 -0.00000000 +Al 0.57735027 1.73205081 1.73205081 -1.64979504 -1.65015374 -1.65015374 -0.00130889 0.00110675 0.00110675 -5.96439061 0.11631185 -0.12989112 -0.12989112 +Al 1.15470054 0.00000000 0.00000000 -1.64951851 -1.64922934 -1.64922934 -0.00000000 0.00000000 -0.00000000 -5.96584480 0.08473913 -0.00000000 -0.00000000 +Al 1.73205081 0.57735027 0.57735027 -1.64791769 -1.64756403 -1.64756403 0.00129979 -0.00110003 -0.00110003 -5.96920857 0.07463340 -0.08810823 -0.08810823 +Al 1.15470054 0.00000000 1.15470054 -1.64847831 -1.64819390 -1.64847825 0.00000000 -0.00000000 0.00000000 -5.96777377 -0.04941486 -0.00000000 -0.00000000 +Al 1.73205081 0.57735027 1.73205081 -1.64791769 -1.64756403 -1.64756403 -0.00129979 0.00110003 -0.00110003 -5.96920857 0.07463340 -0.08810823 0.08810823 +Al 1.15470054 1.15470054 0.00000000 -1.64847831 -1.64847825 -1.64819390 0.00000000 -0.00000000 -0.00000000 -5.96777377 -0.04941486 -0.00000000 -0.00000000 +Al 1.73205081 1.73205081 0.57735027 -1.64791769 -1.64756403 -1.64756403 -0.00129979 -0.00110003 0.00110003 -5.96920857 0.07463340 0.08810823 -0.08810823 +Al 1.15470054 1.15470054 1.15470054 -1.64744501 -1.64744499 -1.64744499 -0.00000000 0.00000000 -0.00000000 -5.96969403 -0.16069588 -0.00000000 -0.00000000 +Al 1.73205081 1.73205081 1.73205081 -1.64791769 -1.64756403 -1.64756403 0.00129979 0.00110003 0.00110003 -5.96920857 0.07463340 0.08810823 0.08810823 +16 +Lattice="2.3094010767585034 0.0 0.0 0.0 2.3094010767585034 0.0 0.0 0.0 2.3094010767585034" Properties=species:S:1:pos:R:3:stresses:R:6:energies:R:1:forces:R:3 stress="-26.381646864419334 -4.157945677928218e-14 3.806222026109783e-14 -4.157945677928218e-14 -26.38164686441933 7.593089052286405e-14 3.806222026109783e-14 7.593089052286405e-14 -26.381646864419345" energy=-95.46898979483586 free_energy=-95.46898979483586 pbc="T T T" +Al 0.00000010 0.00000000 0.00000000 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 0.00000000 -0.00000000 -0.00000000 +Al 0.57735027 0.57735027 0.57735027 -1.64885293 -1.64885293 -1.64885293 -0.00000000 0.00000000 -0.00000000 -5.96681186 0.00000000 0.00000000 -0.00000000 +Al 0.00000000 0.00000000 1.15470054 -1.64885293 -1.64885293 -1.64885293 -0.00000000 -0.00000000 -0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 +Al 0.57735027 0.57735027 1.73205081 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 +Al 0.00000000 1.15470054 0.00000000 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 0.00000000 -5.96681186 -0.00000000 -0.00000000 -0.00000000 +Al 0.57735027 1.73205081 0.57735027 -1.64885293 -1.64885293 -1.64885293 -0.00000000 -0.00000000 -0.00000000 -5.96681186 -0.00000000 -0.00000000 0.00000000 +Al 0.00000000 1.15470054 1.15470054 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 +Al 0.57735027 1.73205081 1.73205081 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 +Al 1.15470054 0.00000000 0.00000000 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 -0.00000000 -0.00000000 -0.00000000 +Al 1.73205081 0.57735027 0.57735027 -1.64885293 -1.64885293 -1.64885293 -0.00000000 0.00000000 0.00000000 -5.96681186 -0.00000000 -0.00000000 -0.00000000 +Al 1.15470054 0.00000000 1.15470054 -1.64885293 -1.64885293 -1.64885293 -0.00000000 0.00000000 -0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 +Al 1.73205081 0.57735027 1.73205081 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 +Al 1.15470054 1.15470054 0.00000000 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 -0.00000000 -0.00000000 -0.00000000 +Al 1.73205081 1.73205081 0.57735027 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 -0.00000000 -0.00000000 0.00000000 +Al 1.15470054 1.15470054 1.15470054 -1.64885293 -1.64885293 -1.64885293 -0.00000000 -0.00000000 -0.00000000 -5.96681186 -0.00000000 0.00000000 0.00000000 +Al 1.73205081 1.73205081 1.73205081 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 -0.00000000 0.00000000 0.00000000 +16 +Lattice="2.3094010767585034 0.0 0.0 0.0 2.3094010767585034 0.0 0.0 0.0 2.3094010767585034" Properties=species:S:1:pos:R:3:stresses:R:6:energies:R:1:forces:R:3 stress="-26.38170911378409 7.949772311677567e-16 -1.1919145449269695e-15 7.949772311677567e-16 -26.381739622328116 5.5755910037552755e-15 -1.1919145449269695e-15 5.5755910037552755e-15 -26.381739622328126" energy=-95.46879211722964 free_energy=-95.46879211722964 pbc="T T T" +Al 0.00000010 0.00000000 0.00000000 -1.65028550 -1.65029977 -1.65029977 0.00000000 -0.00000000 0.00000000 -5.96384213 -0.56103905 -0.00000000 -0.00000000 +Al 0.57735027 0.57735027 0.57735027 -1.64979504 -1.65015374 -1.65015374 -0.00130889 -0.00110675 -0.00110675 -5.96439061 0.11631185 0.12989112 0.12989112 +Al 0.00000000 0.00000000 1.15470054 -1.64922932 -1.64922934 -1.64951462 -0.00000000 -0.00000000 0.00000000 -5.96584666 -0.04671095 -0.00000000 -0.00000000 +Al 0.57735027 0.57735027 1.73205081 -1.64979504 -1.65015374 -1.65015374 0.00130889 0.00110675 -0.00110675 -5.96439061 0.11631185 0.12989112 -0.12989112 +Al 0.00000000 1.15470054 0.00000000 -1.64922932 -1.64951462 -1.64922934 0.00000000 -0.00000000 0.00000000 -5.96584666 -0.04671095 -0.00000000 -0.00000000 +Al 0.57735027 1.73205081 0.57735027 -1.64979504 -1.65015374 -1.65015374 0.00130889 -0.00110675 0.00110675 -5.96439061 0.11631185 -0.12989112 0.12989112 +Al 0.00000000 1.15470054 1.15470054 -1.64819389 -1.64847833 -1.64847833 0.00000000 -0.00000000 0.00000000 -5.96777355 0.06546642 -0.00000000 -0.00000000 +Al 0.57735027 1.73205081 1.73205081 -1.64979504 -1.65015374 -1.65015374 -0.00130889 0.00110675 0.00110675 -5.96439061 0.11631185 -0.12989112 -0.12989112 +Al 1.15470054 0.00000000 0.00000000 -1.64951851 -1.64922934 -1.64922934 -0.00000000 0.00000000 -0.00000000 -5.96584480 0.08473913 -0.00000000 -0.00000000 +Al 1.73205081 0.57735027 0.57735027 -1.64791769 -1.64756403 -1.64756403 0.00129979 -0.00110003 -0.00110003 -5.96920857 0.07463340 -0.08810823 -0.08810823 +Al 1.15470054 0.00000000 1.15470054 -1.64847831 -1.64819390 -1.64847825 0.00000000 -0.00000000 0.00000000 -5.96777377 -0.04941486 -0.00000000 -0.00000000 +Al 1.73205081 0.57735027 1.73205081 -1.64791769 -1.64756403 -1.64756403 -0.00129979 0.00110003 -0.00110003 -5.96920857 0.07463340 -0.08810823 0.08810823 +Al 1.15470054 1.15470054 0.00000000 -1.64847831 -1.64847825 -1.64819390 0.00000000 -0.00000000 -0.00000000 -5.96777377 -0.04941486 -0.00000000 -0.00000000 +Al 1.73205081 1.73205081 0.57735027 -1.64791769 -1.64756403 -1.64756403 -0.00129979 -0.00110003 0.00110003 -5.96920857 0.07463340 0.08810823 -0.08810823 +Al 1.15470054 1.15470054 1.15470054 -1.64744501 -1.64744499 -1.64744499 -0.00000000 0.00000000 -0.00000000 -5.96969403 -0.16069588 -0.00000000 -0.00000000 +Al 1.73205081 1.73205081 1.73205081 -1.64791769 -1.64756403 -1.64756403 0.00129979 0.00110003 0.00110003 -5.96920857 0.07463340 0.08810823 0.08810823 +16 +Lattice="2.3094010767585034 0.0 0.0 0.0 2.3094010767585034 0.0 0.0 0.0 2.3094010767585034" Properties=species:S:1:pos:R:3:stresses:R:6:energies:R:1:forces:R:3 stress="-26.381646864419334 -4.157945677928218e-14 3.806222026109783e-14 -4.157945677928218e-14 -26.38164686441933 7.593089052286405e-14 3.806222026109783e-14 7.593089052286405e-14 -26.381646864419345" energy=-95.46898979483586 free_energy=-95.46898979483586 pbc="T T T" +Al 0.00000010 0.00000000 0.00000000 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 0.00000000 -0.00000000 -0.00000000 +Al 0.57735027 0.57735027 0.57735027 -1.64885293 -1.64885293 -1.64885293 -0.00000000 0.00000000 -0.00000000 -5.96681186 0.00000000 0.00000000 -0.00000000 +Al 0.00000000 0.00000000 1.15470054 -1.64885293 -1.64885293 -1.64885293 -0.00000000 -0.00000000 -0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 +Al 0.57735027 0.57735027 1.73205081 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 +Al 0.00000000 1.15470054 0.00000000 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 0.00000000 -5.96681186 -0.00000000 -0.00000000 -0.00000000 +Al 0.57735027 1.73205081 0.57735027 -1.64885293 -1.64885293 -1.64885293 -0.00000000 -0.00000000 -0.00000000 -5.96681186 -0.00000000 -0.00000000 0.00000000 +Al 0.00000000 1.15470054 1.15470054 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 +Al 0.57735027 1.73205081 1.73205081 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 +Al 1.15470054 0.00000000 0.00000000 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 -0.00000000 -0.00000000 -0.00000000 +Al 1.73205081 0.57735027 0.57735027 -1.64885293 -1.64885293 -1.64885293 -0.00000000 0.00000000 0.00000000 -5.96681186 -0.00000000 -0.00000000 -0.00000000 +Al 1.15470054 0.00000000 1.15470054 -1.64885293 -1.64885293 -1.64885293 -0.00000000 0.00000000 -0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 +Al 1.73205081 0.57735027 1.73205081 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 +Al 1.15470054 1.15470054 0.00000000 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 -0.00000000 -0.00000000 -0.00000000 +Al 1.73205081 1.73205081 0.57735027 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 -0.00000000 -0.00000000 0.00000000 +Al 1.15470054 1.15470054 1.15470054 -1.64885293 -1.64885293 -1.64885293 -0.00000000 -0.00000000 -0.00000000 -5.96681186 -0.00000000 0.00000000 0.00000000 +Al 1.73205081 1.73205081 1.73205081 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 -0.00000000 0.00000000 0.00000000 +16 +Lattice="2.3094010767585034 0.0 0.0 0.0 2.3094010767585034 0.0 0.0 0.0 2.3094010767585034" Properties=species:S:1:pos:R:3:stresses:R:6:energies:R:1:forces:R:3 stress="-26.38170911378409 7.949772311677567e-16 -1.1919145449269695e-15 7.949772311677567e-16 -26.381739622328116 5.5755910037552755e-15 -1.1919145449269695e-15 5.5755910037552755e-15 -26.381739622328126" energy=-95.46879211722964 free_energy=-95.46879211722964 pbc="T T T" +Al 0.00000010 0.00000000 0.00000000 -1.65028550 -1.65029977 -1.65029977 0.00000000 -0.00000000 0.00000000 -5.96384213 -0.56103905 -0.00000000 -0.00000000 +Al 0.57735027 0.57735027 0.57735027 -1.64979504 -1.65015374 -1.65015374 -0.00130889 -0.00110675 -0.00110675 -5.96439061 0.11631185 0.12989112 0.12989112 +Al 0.00000000 0.00000000 1.15470054 -1.64922932 -1.64922934 -1.64951462 -0.00000000 -0.00000000 0.00000000 -5.96584666 -0.04671095 -0.00000000 -0.00000000 +Al 0.57735027 0.57735027 1.73205081 -1.64979504 -1.65015374 -1.65015374 0.00130889 0.00110675 -0.00110675 -5.96439061 0.11631185 0.12989112 -0.12989112 +Al 0.00000000 1.15470054 0.00000000 -1.64922932 -1.64951462 -1.64922934 0.00000000 -0.00000000 0.00000000 -5.96584666 -0.04671095 -0.00000000 -0.00000000 +Al 0.57735027 1.73205081 0.57735027 -1.64979504 -1.65015374 -1.65015374 0.00130889 -0.00110675 0.00110675 -5.96439061 0.11631185 -0.12989112 0.12989112 +Al 0.00000000 1.15470054 1.15470054 -1.64819389 -1.64847833 -1.64847833 0.00000000 -0.00000000 0.00000000 -5.96777355 0.06546642 -0.00000000 -0.00000000 +Al 0.57735027 1.73205081 1.73205081 -1.64979504 -1.65015374 -1.65015374 -0.00130889 0.00110675 0.00110675 -5.96439061 0.11631185 -0.12989112 -0.12989112 +Al 1.15470054 0.00000000 0.00000000 -1.64951851 -1.64922934 -1.64922934 -0.00000000 0.00000000 -0.00000000 -5.96584480 0.08473913 -0.00000000 -0.00000000 +Al 1.73205081 0.57735027 0.57735027 -1.64791769 -1.64756403 -1.64756403 0.00129979 -0.00110003 -0.00110003 -5.96920857 0.07463340 -0.08810823 -0.08810823 +Al 1.15470054 0.00000000 1.15470054 -1.64847831 -1.64819390 -1.64847825 0.00000000 -0.00000000 0.00000000 -5.96777377 -0.04941486 -0.00000000 -0.00000000 +Al 1.73205081 0.57735027 1.73205081 -1.64791769 -1.64756403 -1.64756403 -0.00129979 0.00110003 -0.00110003 -5.96920857 0.07463340 -0.08810823 0.08810823 +Al 1.15470054 1.15470054 0.00000000 -1.64847831 -1.64847825 -1.64819390 0.00000000 -0.00000000 -0.00000000 -5.96777377 -0.04941486 -0.00000000 -0.00000000 +Al 1.73205081 1.73205081 0.57735027 -1.64791769 -1.64756403 -1.64756403 -0.00129979 -0.00110003 0.00110003 -5.96920857 0.07463340 0.08810823 -0.08810823 +Al 1.15470054 1.15470054 1.15470054 -1.64744501 -1.64744499 -1.64744499 -0.00000000 0.00000000 -0.00000000 -5.96969403 -0.16069588 -0.00000000 -0.00000000 +Al 1.73205081 1.73205081 1.73205081 -1.64791769 -1.64756403 -1.64756403 0.00129979 0.00110003 0.00110003 -5.96920857 0.07463340 0.08810823 0.08810823 diff --git a/src/atomate2/ase/md.py b/src/atomate2/ase/md.py index 5c843c05ae..899d67cdc5 100644 --- a/src/atomate2/ase/md.py +++ b/src/atomate2/ase/md.py @@ -140,11 +140,13 @@ class AseMDMaker(AseMaker, metaclass=ABCMeta): traj_file : str | Path | None = None If a str or Path, the name of the file to save the MD trajectory to. If None, the trajectory is not written to disk - traj_file_fmt : Literal["ase","pmg","xdatcar"] + traj_file_fmt : Literal["ase","pmg","xdatcar", "parquet] The format of the trajectory file to write. If "ase", writes an ASE .Trajectory. If "pmg", writes a Pymatgen .Trajectory. If "xdatcar, writes a VASP-style XDATCAR + If "parquet", uses emmet.core's Trajectory object to write a high-efficiency + parquet format file containing the trajectory. traj_interval : int The step interval for saving the trajectories. mb_velocity_seed : int or None @@ -170,7 +172,7 @@ class AseMDMaker(AseMaker, metaclass=ABCMeta): ionic_step_data: tuple[str, ...] | None = None store_trajectory: StoreTrajectoryOption = StoreTrajectoryOption.PARTIAL traj_file: str | Path | None = None - traj_file_fmt: Literal["pmg", "ase"] = "ase" + traj_file_fmt: Literal["pmg", "ase", "xdatcar", "parquet"] = "ase" traj_interval: int = 1 mb_velocity_seed: int | None = None zero_linear_momentum: bool = False @@ -388,7 +390,7 @@ def _callback(dyn: MolecularDynamics = md_runner) -> None: return AseResult( final_mol_or_struct=mol_or_struct, - trajectory=md_observer.to_pymatgen_trajectory(filename=None), + trajectory=md_observer.to_emmet_trajectory(filename=None), dir_name=os.getcwd(), elapsed_time=t_f - t_i, ) diff --git a/src/atomate2/ase/schemas.py b/src/atomate2/ase/schemas.py index 35d5319f4e..2428e34c67 100644 --- a/src/atomate2/ase/schemas.py +++ b/src/atomate2/ase/schemas.py @@ -13,15 +13,13 @@ from pathlib import Path from typing import Any -from ase.stress import voigt_6_to_full_3x3_stress -from ase.units import GPa from emmet.core.math import Matrix3D, Vector3D from emmet.core.structure import MoleculeMetadata, StructureMetadata +from emmet.core.trajectory import AtomTrajectory from emmet.core.utils import ValueEnum from emmet.core.vasp.calculation import StoreTrajectoryOption from pydantic import BaseModel, Field from pymatgen.core import Molecule, Structure -from pymatgen.core.trajectory import Trajectory as PmgTrajectory _task_doc_translation_keys = { "input", @@ -47,7 +45,7 @@ class AseResult(BaseModel): None, description="The final total energy from the calculation." ) - trajectory: PmgTrajectory | None = Field( + trajectory: AtomTrajectory | None = Field( None, description="The relaxation or molecular dynamics trajectory." ) @@ -140,7 +138,7 @@ class OutputDoc(AseBaseModel): # NOTE: units for stresses were converted to kbar (* -10 from standard output) # to comply with MP convention stress: Matrix3D | None = Field( - None, description="The stress on the cell in units of kbar (in Voigt notation)." + None, description="The stress on the cell in units of kbar." ) # NOTE: the ionic_steps can also be a dict when these are in blob storage and @@ -399,22 +397,7 @@ def from_ase_compatible_result( input_mol_or_struct = None if trajectory: n_steps = len(trajectory) - - # NOTE: convert stress units from eV/A³ to kBar (* -1 from standard output) - # and to 3x3 matrix to comply with MP convention - if n_steps: - for idx in range(n_steps): - if trajectory.frame_properties[idx].get("stress") is not None: - trajectory.frame_properties[idx]["stress"] = ( - voigt_6_to_full_3x3_stress( - [ - val * -10 / GPa - for val in trajectory.frame_properties[idx]["stress"] - ] - ) - ) - - input_mol_or_struct = trajectory[0] + input_mol_or_struct = trajectory.to_pmg(frame_props=tuple(), indices=0)[0] input_doc = InputDoc( mol_or_struct=input_mol_or_struct, @@ -432,63 +415,43 @@ def from_ase_compatible_result( steps = 1 n_steps = 1 - if isinstance(input_mol_or_struct, Structure): - traj_method = "from_structures" - elif isinstance(input_mol_or_struct, Molecule): - traj_method = "from_molecules" - - trajectory = getattr(PmgTrajectory, traj_method)( - [input_mol_or_struct], - frame_properties=[trajectory.frame_properties[0]], - constant_lattice=False, - ) + if trajectory: + trajectory = trajectory[-1] output_mol_or_struct = input_mol_or_struct else: output_mol_or_struct = result.final_mol_or_struct - if trajectory is None: - final_energy = result.final_energy - final_forces = None - final_stress = None - ionic_steps = None + final_energy = result.final_energy + final_forces = None + final_stress = None + ionic_steps = None - else: - final_energy = trajectory.frame_properties[-1]["energy"] - final_forces = trajectory.frame_properties[-1]["forces"] - final_stress = trajectory.frame_properties[-1].get("stress") + if trajectory: + final_energy = trajectory.energy[-1] + final_forces = trajectory.forces[-1] + ionic_step_props = ["energy", "forces"] + if trajectory.stress: + final_stress = trajectory.stress[-1] + ionic_step_props.append("stress") + + if trajectory.magmoms: + ionic_step_props.append("magmoms") ionic_steps = [] if ionic_step_data is not None and len(ionic_step_data) > 0: for idx in range(n_steps): _ionic_step_data = { key: ( - trajectory.frame_properties[idx].get(key) + getattr(trajectory, key)[idx] if key in ionic_step_data else None ) - for key in ("energy", "forces", "stress") + for key in ionic_step_props } - current_mol_or_struct = ( - trajectory[idx] - if any( - v in ionic_step_data - for v in ("mol_or_struct", "structure", "molecule") - ) - else None - ) - - # include "magmoms" in `ionic_step` if the trajectory has "magmoms" - if "magmoms" in trajectory.frame_properties[idx]: - _ionic_step_data.update( - { - "magmoms": ( - trajectory.frame_properties[idx]["magmoms"] - if "magmoms" in ionic_step_data - else None - ) - } - ) + current_mol_or_struct = trajectory.to_pmg( + frame_props=tuple(), indices=-1 + )[0] ionic_step = IonicStep( mol_or_struct=current_mol_or_struct, diff --git a/src/atomate2/ase/utils.py b/src/atomate2/ase/utils.py index d9106ef8ee..2e618f0979 100644 --- a/src/atomate2/ase/utils.py +++ b/src/atomate2/ase/utils.py @@ -19,6 +19,9 @@ from ase.io import write from ase.optimize import BFGS, FIRE, LBFGS, BFGSLineSearch, LBFGSLineSearch, MDMin from ase.optimize.sciopt import SciPyFminBFGS, SciPyFminCG +from ase.stress import voigt_6_to_full_3x3_stress +from ase.units import GPa +from emmet.core.trajectory import AtomTrajectory from monty.serialization import dumpfn from pymatgen.core.structure import Molecule, Structure from pymatgen.core.trajectory import Trajectory as PmgTrajectory @@ -70,7 +73,7 @@ def __init__(self, atoms: Atoms, store_md_outputs: bool = False) -> None: self.forces: list[np.ndarray] = [] self._calc_kwargs = { - "stress": ( + "stresses": ( "stress" in self.atoms.calc.implemented_properties and self._is_periodic ), "magmoms": True, @@ -100,7 +103,7 @@ def __call__(self) -> None: # When _store_md_outputs is True, ideal gas contribution to # stress is included. # Only store stress for periodic systems. - if self._calc_kwargs["stress"]: + if self._calc_kwargs["stresses"]: self.stresses.append( self.atoms.get_stress(include_ideal_gas=self._store_md_outputs) ) @@ -131,7 +134,7 @@ def compute_energy(self) -> float: def save( self, filename: str | PathLike | None, - fmt: Literal["pmg", "ase", "xdatcar"] = "ase", + fmt: Literal["pmg", "ase", "xdatcar", "parquet"] = "ase", ) -> None: """ Save the trajectory file using monty.serialization. @@ -149,6 +152,8 @@ def save( self.to_pymatgen_trajectory(filename=filename, file_format=fmt) # type: ignore[arg-type] elif fmt == "ase": self.to_ase_trajectory(filename=filename) + elif fmt == "parquet": + self.to_emmet_trajectory(filename=filename) def to_ase_trajectory( self, filename: str | None = "atoms.traj" @@ -174,7 +179,7 @@ def to_ase_trajectory( "energy": self.energies[idx], "forces": self.forces[idx], } - if self._calc_kwargs["stress"]: + if self._calc_kwargs["stresses"]: kwargs["stress"] = self.stresses[idx] if self._calc_kwargs["magmoms"]: kwargs["magmom"] = self.magmoms[idx] @@ -203,7 +208,7 @@ def to_pymatgen_trajectory( If "xdatcar", writes a VASP-format XDATCAR object to file """ frame_property_keys = ["energy", "forces"] - for k in ("stress", "magmoms", "velocities", "temperature"): + for k in ("stresses", "magmoms", "velocities", "temperature"): if self._calc_kwargs[k]: frame_property_keys += [k] @@ -261,6 +266,41 @@ def to_pymatgen_trajectory( return pmg_traj + def to_emmet_trajectory( + self, filename: str | PathLike | None = None + ) -> AtomTrajectory: + """Create an emmet.core.AtomTrajectory.""" + frame_props = { + "cells": "lattice", + "energies": "energy", + "forces": "forces", + "stresses": "stress", + "magmoms": "magmoms", + "velocities": "velocities", + "temperatures": "temperature", + } + for k in ("stresses", "magmoms"): + if not self._calc_kwargs[k]: + frame_props.pop(k) + + ionic_step_data = {v: getattr(self, k) for k, v in frame_props.items()} + if self._calc_kwargs["stresses"]: + # NOTE: convert stress units from eV/A³ to kBar (* -1 from standard output) + # and to 3x3 matrix to comply with MP convention + ionic_step_data["stress"] = [ + voigt_6_to_full_3x3_stress(val * -10 / GPa) for val in self.stresses + ] + + traj = AtomTrajectory( + elements=self.atoms.get_atomic_numbers(), + cart_coords=self.atom_positions, + num_ionic_steps=len(self.atom_positions), + **ionic_step_data, + ) + if filename: + traj.to(file_name=filename) + return traj + def as_dict(self) -> dict: """Make JSONable dict representation of the Trajectory.""" traj_dict = { @@ -390,9 +430,9 @@ def relax( struct = self.ase_adaptor.get_structure( atoms, cls=Molecule if is_mol else Structure ) - traj = obs.to_pymatgen_trajectory(None) + traj = obs.to_emmet_trajectory(filename=None) is_force_conv = all( - np.linalg.norm(traj.frame_properties[-1]["forces"][idx]) < abs(fmax) + np.linalg.norm(traj.forces[-1][idx]) < abs(fmax) for idx in range(len(struct)) ) @@ -408,8 +448,7 @@ def relax( final_mol_or_struct=struct, trajectory=traj, is_force_converged=is_force_conv, - energy_downhill=traj.frame_properties[-1]["energy"] - < traj.frame_properties[0]["energy"], + energy_downhill=traj.energy[-1] < traj.energy[0], dir_name=os.getcwd(), elapsed_time=t_f - t_i, ) diff --git a/src/atomate2/forcefields/utils.py b/src/atomate2/forcefields/utils.py index f4ee4c012d..4c1800cadb 100644 --- a/src/atomate2/forcefields/utils.py +++ b/src/atomate2/forcefields/utils.py @@ -17,7 +17,9 @@ from ase.calculators.calculator import Calculator -def ase_calculator(calculator_meta: str | dict, **kwargs: Any) -> Calculator | None: +def ase_calculator( + calculator_meta: str | MLFF | dict, **kwargs: Any +) -> Calculator | None: """ Create an ASE calculator from a given set of metadata. @@ -42,8 +44,10 @@ def ase_calculator(calculator_meta: str | dict, **kwargs: Any) -> Calculator | N """ calculator = None - if isinstance(calculator_meta, str | MLFF) and calculator_meta in map(str, MLFF): - calculator_name = MLFF[calculator_meta.split("MLFF.")[-1]] + if ( + isinstance(calculator_meta, str) and calculator_meta in map(str, MLFF) + ) or isinstance(calculator_meta, MLFF): + calculator_name = MLFF(calculator_meta) if calculator_name == MLFF.CHGNet: from chgnet.model.dynamics import CHGNetCalculator diff --git a/tests/ase/test_md.py b/tests/ase/test_md.py index b6a520939e..2006848fd0 100644 --- a/tests/ase/test_md.py +++ b/tests/ase/test_md.py @@ -9,6 +9,7 @@ import pytest from jobflow import run_locally +from pymatgen.io.vasp.outputs import Xdatcar from atomate2.ase.md import GFNxTBMDMaker, LennardJonesMDMaker from atomate2.ase.schemas import AseStructureTaskDoc @@ -27,7 +28,9 @@ @pytest.mark.parametrize("calculator_name", list(name_to_maker)) def test_ase_nvt_maker(calculator_name, lj_fcc_ne_pars, fcc_ne_structure, clean_dir): - reference_energies = { + # Langevin thermostat no longer works with single atom structures in ase>3.24.x + structure = fcc_ne_structure * (2, 2, 2) + reference_energies_per_atom = { "LJ": -0.0179726955438795, "GFN-xTB": -160.93692979071128, } @@ -40,7 +43,7 @@ def test_ase_nvt_maker(calculator_name, lj_fcc_ne_pars, fcc_ne_structure, clean_ n_steps=100, tags=["test"], store_trajectory="partial", - ).make(fcc_ne_structure) + ).make(structure) response = run_locally(md_job) output = response[md_job.uuid][1].output @@ -48,7 +51,7 @@ def test_ase_nvt_maker(calculator_name, lj_fcc_ne_pars, fcc_ne_structure, clean_ assert isinstance(output, AseStructureTaskDoc) assert output.tags == ["test"] assert output.output.energy_per_atom == pytest.approx( - reference_energies[calculator_name] + reference_energies_per_atom[calculator_name] ) assert output.structure.volume == pytest.approx(fcc_ne_structure.volume) @@ -57,7 +60,7 @@ def test_ase_nvt_maker(calculator_name, lj_fcc_ne_pars, fcc_ne_structure, clean_ def test_ase_npt_maker(calculator_name, lj_fcc_ne_pars, fcc_ne_structure, tmp_dir): os.environ["OMP_NUM_THREADS"] = "1" - reference_energies = { + reference_energies_per_atom = { "LJ": 0.01705592581943574, } @@ -82,10 +85,12 @@ def test_ase_npt_maker(calculator_name, lj_fcc_ne_pars, fcc_ne_structure, tmp_di assert isinstance(output, AseStructureTaskDoc) assert output.output.energy_per_atom == pytest.approx( - reference_energies[calculator_name] + reference_energies_per_atom[calculator_name] ) - # TODO: improve XDATCAR parsing test when class is fixed in pmg assert os.path.isfile("XDATCAR") + xdatcar = Xdatcar("XDATCAR") + assert len(xdatcar) == len(output.objects["trajectory"]) + assert len(xdatcar) == len(output.output.ionic_steps) - assert len(output.objects["trajectory"]) == n_steps + assert len(output.objects["trajectory"]) == n_steps + 1 diff --git a/tests/ase/test_utils.py b/tests/ase/test_utils.py index c579f2b9cb..03e0f7fb07 100644 --- a/tests/ase/test_utils.py +++ b/tests/ase/test_utils.py @@ -55,6 +55,9 @@ def test_trajectory_observer(si_structure: Structure, test_dir, tmp_dir): [("BFGS", None), (None, None), (BFGS, "log_file.traj")], ) def test_relaxer(si_structure, test_dir, tmp_dir, optimizer, traj_file): + from ase.stress import voigt_6_to_full_3x3_stress + from ase.units import GPa + expected_lattice = { "a": 3.866974, "b": 3.866974, @@ -92,19 +95,17 @@ def test_relaxer(si_structure, test_dir, tmp_dir, optimizer, traj_file): for key in expected_lattice } == pytest.approx(expected_lattice) - assert relax_output.trajectory.frame_properties[-1]["energy"] == pytest.approx( - expected_energy - ) + assert relax_output.trajectory.energy[-1] == pytest.approx(expected_energy) assert_allclose( - relax_output["trajectory"].frame_properties[-1]["forces"], + relax_output["trajectory"].forces[-1], expected_forces, atol=1e-11, ) assert_allclose( - relax_output["trajectory"].frame_properties[-1]["stress"], - expected_stresses, + relax_output["trajectory"].stress[-1], + voigt_6_to_full_3x3_stress(expected_stresses) * -10 / GPa, atol=1e-11, ) diff --git a/tests/forcefields/flows/test_mpmorph.py b/tests/forcefields/flows/test_mpmorph.py index 305a24dcbe..9f6377c412 100644 --- a/tests/forcefields/flows/test_mpmorph.py +++ b/tests/forcefields/flows/test_mpmorph.py @@ -162,14 +162,14 @@ def test_mpmorph_mlff_maker(ff_name, si_structure, test_dir, clean_dir): # this is designed to check if MD is injected with approximately # the right temperature, and that's why tolerance is so high assert all( - doc.forcefield_objects["trajectory"].frame_properties[0]["temperature"] + doc.forcefield_objects["trajectory"].temperature[0] == pytest.approx(temp, abs=50) for name, doc in task_docs.items() if "MD Maker" in name ) - assert task_docs["production run"].forcefield_objects[ - "trajectory" - ].frame_properties[0]["temperature"] == pytest.approx(temp, abs=50) + assert task_docs["production run"].forcefield_objects["trajectory"].temperature[ + 0 + ] == pytest.approx(temp, abs=50) # check that MD Maker Energies are close # TODO: This may be unnecessary because it changes from model to model @@ -211,7 +211,7 @@ def test_mpmorph_mlff_maker(ff_name, si_structure, test_dir, clean_dir): assert all( any( - doc.forcefield_objects["trajectory"].frame_properties[0]["temperature"] + doc.forcefield_objects["trajectory"].temperature[0] == pytest.approx(T, abs=100) for name, doc in task_docs.items() if "K" in name diff --git a/tests/forcefields/test_md.py b/tests/forcefields/test_md.py index 0b05449029..b78c615a3e 100644 --- a/tests/forcefields/test_md.py +++ b/tests/forcefields/test_md.py @@ -146,9 +146,8 @@ def test_ml_ff_md_maker( assert len(task_doc.objects["trajectory"]) == n_steps + 1 assert task_doc.objects == task_doc.forcefield_objects # test legacy alias assert all( - key in step + getattr(task_doc.objects["trajectory"], key, None) is not None for key in ("energy", "forces", "stress", "velocities", "temperature") - for step in task_doc.objects["trajectory"].frame_properties ) if ff_maker := name_to_maker.get(ff_name): with pytest.warns(FutureWarning): @@ -205,7 +204,7 @@ def test_traj_file(traj_file, si_structure, clean_dir, ff_name="CHGNet"): assert all( np.all( traj_as_dict[idx - 1][key] - == task_doc.objects["trajectory"].frame_properties[idx].get(key) + == getattr(task_doc.objects["trajectory"], key)[idx] ) for key in ("energy", "temperature", "forces", "velocities") for idx in range(1, n_steps + 1) @@ -285,9 +284,7 @@ def test_temp_schedule(ff_name, si_structure, clean_dir): response = run_locally(job, ensure_success=True) task_doc = response[next(iter(response))][1].output - temp_history = [ - step["temperature"] for step in task_doc.objects["trajectory"].frame_properties - ] + temp_history = task_doc.objects["trajectory"].temperature assert temp_history[-1] > temp_schedule[0] From 1b641f968b3adc6442a4d5455279a27213323e06 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Fri, 13 Jun 2025 10:32:12 -0700 Subject: [PATCH 2/5] patch matpes + update tests --- final_atoms_object.xyz | 796 ++++------------------------ src/atomate2/ase/utils.py | 2 +- src/atomate2/forcefields/jobs.py | 12 +- src/atomate2/forcefields/schemas.py | 2 + tests/forcefields/test_jobs.py | 68 +-- tests/forcefields/test_md.py | 43 +- tests/forcefields/test_utils.py | 9 +- 7 files changed, 178 insertions(+), 754 deletions(-) diff --git a/final_atoms_object.xyz b/final_atoms_object.xyz index 3bbf3252ff..2616e0dde0 100644 --- a/final_atoms_object.xyz +++ b/final_atoms_object.xyz @@ -1,697 +1,105 @@ -2 -Lattice="3.348898282690438 0.0 1.9334873250000004 1.1162994275634794 3.1573715802591895 1.9334873250000004 0.0 0.0 3.86697465" Properties=species:S:1:pos:R:3:forces:R:3:magmoms:R:1 energy=-10.6275053024292 free_energy=-10.6275053024292 stress="0.0016163771506398916 4.027308708742794e-09 7.313006644693587e-09 3.780080692905585e-09 0.0016164126573130488 -4.733832437153751e-09 8.263523199047995e-09 -3.811560400635017e-09 0.0016164042754098773" pbc="T T T" -Si 1.11629943 0.78934290 1.93348733 0.00000128 0.00000054 0.00000217 0.00303593 -Si 0.00000000 0.00000000 0.00000000 -0.00000123 -0.00000052 -0.00000215 0.00303593 5 -Lattice="4.036095543281477 8.287522100003646e-33 2.4713957440662793e-16 -3.763379955891097e-32 4.036095543281477 2.4983806543231e-16 -2.4713957440662793e-16 -2.4444108338094586e-16 4.036095543281477" Properties=species:S:1:pos:R:3:oxi_states:R:1:forces:R:3:magmoms:R:1 energy=-42.016892433166504 free_energy=-42.016892433166504 stress="-8.52626035339199e-05 8.329843126375636e-08 1.0102149872182054e-07 7.555173908713186e-08 -8.547665493097156e-05 -8.735759138289723e-08 9.550448254458388e-08 -7.906776744448507e-08 -8.548099867766723e-05" pbc="T T T" -Ba 2.01804777 2.01804777 2.01804777 2.00000000 0.00000077 0.00000060 -0.00000054 0.01604532 -Ti 0.00000000 0.00000000 0.00000000 4.00000000 0.00000017 -0.00000004 0.00000005 0.10147791 -O 2.01804777 0.00000000 0.00000000 -2.00000000 0.00000020 -0.00000010 0.00000089 0.00899076 -O -0.00000000 2.01804777 0.00000000 -2.00000000 0.00000042 -0.00000015 -0.00000027 0.00899090 -O -0.00000000 -0.00000000 2.01804777 -2.00000000 -0.00000139 -0.00000046 0.00000002 0.00899087 +Lattice="3.948689274650175 4.456390635505675e-10 1.0862625858099895e-09 4.456387796682481e-10 3.9486892677390144 1.625891269603903e-09 1.0862623125481486e-09 1.6258920121349897e-09 3.9486892721355193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.84709167480469 free_energy=-39.84709167480469 stress="0.002017042599618435 -6.228057652934993e-11 1.138251159993331e-09 7.683147451587047e-10 0.0020170295611023903 3.744639709424291e-09 4.813748288867714e-10 5.225496146898934e-10 0.002017020247876644" pbc="T T T" +Sr -0.00000000 0.00000000 -0.00000000 -0.00000001 0.00000001 -0.00000001 +Ti 1.97434465 1.97434465 1.97434464 -0.00000003 -0.00000004 -0.00000006 +O -0.00000000 1.97434463 1.97434464 -0.00000016 0.00000004 0.00000009 +O 1.97434464 -0.00000000 1.97434464 0.00000003 -0.00000005 0.00000006 +O 1.97434464 1.97434463 -0.00000000 0.00000008 -0.00000003 -0.00000005 5 -Lattice="4.1883088593916185 3.838844888010981e-06 7.389632306538722e-06 3.977986055520092e-06 4.00468341636625 1.442844881974897e-07 7.625628211733861e-06 1.4428462592790603e-07 4.004681974550854" Properties=species:S:1:pos:R:3:oxi_states:R:1:forces:R:3:magmoms:R:1 energy=-42.07599639892578 free_energy=-42.07599639892578 stress="-0.00044719374272972345 -4.367848305264488e-06 -1.4921670299372636e-05 -4.385250576888211e-06 8.884070120984688e-05 -2.1339987199553434e-07 -1.4933822967577726e-05 -2.048340519422709e-07 9.06121131265536e-05" pbc="T T T" -Ba 2.17491108 2.00235718 2.00238366 2.00000000 0.00704256 0.00013739 0.00037417 0.01453036 -Ti 0.14168370 0.00010511 0.00030506 4.00000000 0.00566936 0.00111778 0.00323611 0.06393919 -O 1.96946679 -0.00007682 -0.00022572 -2.00000000 -0.00385383 -0.00086482 -0.00247725 0.00131722 -O -0.04677662 2.00230242 -0.00000131 -2.00000000 -0.00440706 -0.00039077 -0.00000216 0.00577754 -O -0.04677617 -0.00000057 2.00222790 -2.00000000 -0.00445132 0.00000068 -0.00113061 0.00577763 +Lattice="3.906326526891909 -4.23698750024058e-10 1.6939024071975575e-09 -4.2369919238260473e-10 3.906326554704308 -9.959127410345053e-10 1.6939021939733184e-09 -9.959098318792303e-10 3.9063265067416646" Properties=species:S:1:pos:R:3:forces:R:3 energy=-63.092166900634766 free_energy=-63.092166900634766 stress="-0.00732706394046545 3.130631531789163e-09 5.144555892400149e-09 -4.303906120384227e-09 -0.007327072788029909 2.076009142371049e-09 -1.1830489921038634e-09 -5.529911528689979e-10 -0.007327080238610506" pbc="T T T" +Sr -0.00000001 0.00000001 0.00000000 0.00000011 0.00000001 0.00000001 +Ti 1.95316327 1.95316327 1.95316325 -0.00000008 0.00000002 -0.00000002 +O 0.00000000 1.95316328 1.95316325 -0.00000000 -0.00000004 -0.00000002 +O 1.95316327 0.00000000 1.95316326 -0.00000009 0.00000003 -0.00000001 +O 1.95316326 1.95316327 -0.00000000 -0.00000007 0.00000003 0.00000009 5 -Lattice="4.036095595961351 3.0759087385731083e-33 2.4713957763233983e-16 -1.0944452181633268e-32 4.036095595961351 2.4713957763233983e-16 -2.4713957763233983e-16 -2.471395776323398e-16 4.036095595961351" Properties=species:S:1:pos:R:3:oxi_states:R:1:forces:R:3:magmoms:R:1 energy=-42.016892433166504 free_energy=-42.016892433166504 stress="-8.558442641515285e-05 8.43561025476447e-08 7.9639477235105e-08 7.392235801262359e-08 -8.557413093512878e-05 1.9555406538529496e-07 7.257883538613896e-08 1.926383532691034e-07 -8.556935790693387e-05" pbc="T T T" -Ba 2.01804780 2.01804780 2.01804780 2.00000000 -0.00000116 -0.00000000 0.00000137 0.01604539 -Ti 0.00000000 0.00000000 0.00000000 4.00000000 -0.00000004 -0.00000015 -0.00000017 0.10147783 -O 2.01804780 0.00000000 0.00000000 -2.00000000 -0.00000132 0.00000173 0.00000175 0.00899090 -O -0.00000000 2.01804780 0.00000000 -2.00000000 0.00000123 -0.00000544 -0.00000312 0.00899085 -O -0.00000000 -0.00000000 2.01804780 -2.00000000 0.00000177 0.00000364 0.00000013 0.00899079 -2 -Lattice="3.3433856941434406 -0.007203811140551641 1.8936387477193726 1.1076700254840555 3.154574961928346 1.8936388523463905 -0.03761184238057015 -0.026595492487111926 3.856593806385055" Properties=species:S:1:pos:R:3:forces:R:3:magmoms:R:1 energy=-10.623318672180176 free_energy=-10.623318672180176 stress="0.0027944736648350954 0.000807223841547966 -0.004313268233090639 0.0008072232594713569 0.002223770599812269 -0.0030499035492539406 -0.004313270095735788 -0.0030499068088829517 0.0007361712050624192" pbc="T T T" -Si 1.10586010 0.78196105 2.11478910 -0.05335491 -0.03772673 -0.07799053 0.00251670 -Si -0.00626031 -0.00442668 0.18183812 0.05335493 0.03772674 0.07799055 0.00251670 -2 -Lattice="3.348898282690438 0.0 1.9334873250000004 1.1162994275634794 3.1573715802591895 1.9334873250000004 0.0 0.0 3.86697465" Properties=species:S:1:pos:R:3:forces:R:3:magmoms:R:1 energy=-10.62746810913086 free_energy=-10.62746810913086 stress="0.001611194689758122 -6.065644629416056e-05 2.5777258088055532e-06 -6.0657490394078195e-05 0.0016540243523195386 1.8041904468191206e-06 2.5755575734365266e-06 1.804686007744749e-06 0.0015116761205717921" pbc="T T T" -Si 1.11525230 0.78860243 2.12691738 0.02196105 0.01552795 -0.00188523 0.00303558 -Si 0.00104714 0.00074046 0.19326743 -0.02196106 -0.01552793 0.00188525 0.00303556 -32 -Lattice="9.414879595439329 0.0 5.764951080456251e-16 -5.764951080456251e-16 9.414879595439329 5.764951080456251e-16 0.0 0.0 9.414879595439329" Properties=species:S:1:pos:R:3:stresses:R:6:energies:R:1:forces:R:3 stress="0.0005670723018091794 -1.1573522051913684e-19 1.139724565213325e-19 -1.1573522051913684e-19 0.0005670723018091794 1.2049131815858542e-19 1.139724565213325e-19 1.2049131815858542e-19 0.0005670723018091792" energy=-0.5468220043359697 free_energy=-0.5468220043359697 pbc="T T T" -Ne 0.00000000 0.00000000 0.00000000 0.00001772 0.00001772 0.00001772 0.00000000 0.00000000 0.00000000 -0.01708819 -0.00000000 -0.00000000 0.00000000 -Ne 0.00000000 0.00000000 4.70743980 0.00001772 0.00001772 0.00001772 -0.00000000 0.00000000 0.00000000 -0.01708819 -0.00000000 -0.00000000 -0.00000000 -Ne 9.41487960 4.70743980 0.00000000 0.00001772 0.00001772 0.00001772 0.00000000 -0.00000000 -0.00000000 -0.01708819 -0.00000000 -0.00000000 -0.00000000 -Ne 9.41487960 4.70743980 4.70743980 0.00001772 0.00001772 0.00001772 0.00000000 0.00000000 -0.00000000 -0.01708819 -0.00000000 -0.00000000 0.00000000 -Ne 4.70743980 0.00000000 0.00000000 0.00001772 0.00001772 0.00001772 0.00000000 0.00000000 -0.00000000 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0.00001772 0.00001772 0.00001772 0.00000000 -0.00000000 0.00000000 -0.01708819 -0.00000000 0.00000000 -0.00000000 -Ne 4.70743980 2.35371990 2.35371990 0.00001772 0.00001772 0.00001772 0.00000000 0.00000000 -0.00000000 -0.01708819 -0.00000000 0.00000000 -0.00000000 -Ne 4.70743980 2.35371990 7.06115970 0.00001772 0.00001772 0.00001772 0.00000000 -0.00000000 -0.00000000 -0.01708819 -0.00000000 0.00000000 -0.00000000 -Ne 4.70743980 7.06115970 2.35371990 0.00001772 0.00001772 0.00001772 -0.00000000 0.00000000 0.00000000 -0.01708819 -0.00000000 0.00000000 0.00000000 -Ne 4.70743980 7.06115970 7.06115970 0.00001772 0.00001772 0.00001772 0.00000000 0.00000000 0.00000000 -0.01708819 -0.00000000 0.00000000 -0.00000000 -Ne 2.35371990 0.00000000 2.35371990 0.00001772 0.00001772 0.00001772 0.00000000 0.00000000 -0.00000000 -0.01708819 0.00000000 -0.00000000 -0.00000000 -Ne 2.35371990 0.00000000 7.06115970 0.00001772 0.00001772 0.00001772 0.00000000 -0.00000000 -0.00000000 -0.01708819 0.00000000 -0.00000000 -0.00000000 -Ne 2.35371990 4.70743980 2.35371990 0.00001772 0.00001772 0.00001772 0.00000000 0.00000000 0.00000000 -0.01708819 0.00000000 -0.00000000 -0.00000000 -Ne 2.35371990 4.70743980 7.06115970 0.00001772 0.00001772 0.00001772 -0.00000000 0.00000000 0.00000000 -0.01708819 0.00000000 -0.00000000 -0.00000000 -Ne 7.06115970 0.00000000 2.35371990 0.00001772 0.00001772 0.00001772 -0.00000000 0.00000000 -0.00000000 -0.01708819 0.00000000 -0.00000000 -0.00000000 -Ne 7.06115970 0.00000000 7.06115970 0.00001772 0.00001772 0.00001772 -0.00000000 0.00000000 -0.00000000 -0.01708819 0.00000000 -0.00000000 -0.00000000 -Ne 7.06115970 4.70743980 2.35371990 0.00001772 0.00001772 0.00001772 0.00000000 -0.00000000 0.00000000 -0.01708819 0.00000000 -0.00000000 0.00000000 -Ne 7.06115970 4.70743980 7.06115970 0.00001772 0.00001772 0.00001772 0.00000000 -0.00000000 0.00000000 -0.01708819 0.00000000 -0.00000000 -0.00000000 -Ne 2.35371990 2.35371990 0.00000000 0.00001772 0.00001772 0.00001772 0.00000000 0.00000000 -0.00000000 -0.01708819 0.00000000 0.00000000 -0.00000000 -Ne 2.35371990 2.35371990 4.70743980 0.00001772 0.00001772 0.00001772 0.00000000 0.00000000 -0.00000000 -0.01708819 0.00000000 -0.00000000 0.00000000 -Ne 2.35371990 7.06115970 0.00000000 0.00001772 0.00001772 0.00001772 0.00000000 -0.00000000 -0.00000000 -0.01708819 0.00000000 0.00000000 0.00000000 -Ne 2.35371990 7.06115970 4.70743980 0.00001772 0.00001772 0.00001772 0.00000000 -0.00000000 -0.00000000 -0.01708819 0.00000000 0.00000000 0.00000000 -Ne 7.06115970 2.35371990 0.00000000 0.00001772 0.00001772 0.00001772 0.00000000 0.00000000 0.00000000 -0.01708819 0.00000000 0.00000000 0.00000000 -Ne 7.06115970 2.35371990 4.70743980 0.00001772 0.00001772 0.00001772 0.00000000 -0.00000000 0.00000000 -0.01708819 0.00000000 0.00000000 0.00000000 -Ne 7.06115970 7.06115970 0.00000000 0.00001772 0.00001772 0.00001772 0.00000000 0.00000000 -0.00000000 -0.01708819 0.00000000 0.00000000 -0.00000000 -Ne 7.06115970 7.06115970 4.70743980 0.00001772 0.00001772 0.00001772 0.00000000 0.00000000 -0.00000000 -0.01708819 0.00000000 0.00000000 -0.00000000 -32 -Lattice="9.910399574146663 0.0 6.068369558375002e-16 -6.068369558375002e-16 9.910399574146663 6.068369558375002e-16 0.0 0.0 9.910399574146663" Properties=species:S:1:pos:R:3:stresses:R:6:energies:R:1:forces:R:3 stress="0.0006196925951730416 -3.204273000957971e-20 3.503802141956312e-20 -3.204273000957971e-20 0.0006196925951730416 3.626274661187967e-20 3.503802141956312e-20 3.626274661187967e-20 0.0006196925951730416" energy=-0.4611376543660335 free_energy=-0.4611376543660335 pbc="T T T" -Ne 0.00000000 0.00000000 0.00000000 0.00001937 0.00001937 0.00001937 0.00000000 -0.00000000 0.00000000 -0.01441055 -0.00000000 0.00000000 0.00000000 -Ne 0.00000000 0.00000000 4.95519979 0.00001937 0.00001937 0.00001937 -0.00000000 0.00000000 0.00000000 -0.01441055 -0.00000000 0.00000000 -0.00000000 -Ne 9.91039957 4.95519979 0.00000000 0.00001937 0.00001937 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0.00000000 -0.00000000 -0.00000000 -Ne 2.19417312 4.38834623 6.58251935 -0.00001378 -0.00001378 -0.00001378 -0.00000000 0.00000000 0.00000000 -0.01826714 0.00000000 0.00000000 0.00000000 -Ne 6.58251935 0.00000000 2.19417312 -0.00001378 -0.00001378 -0.00001378 -0.00000000 0.00000000 -0.00000000 -0.01826714 0.00000000 0.00000000 -0.00000000 -Ne 6.58251935 0.00000000 6.58251935 -0.00001378 -0.00001378 -0.00001378 0.00000000 0.00000000 -0.00000000 -0.01826714 -0.00000000 0.00000000 0.00000000 -Ne 6.58251935 4.38834623 2.19417312 -0.00001378 -0.00001378 -0.00001378 0.00000000 -0.00000000 0.00000000 -0.01826714 -0.00000000 0.00000000 -0.00000000 -Ne 6.58251935 4.38834623 6.58251935 -0.00001378 -0.00001378 -0.00001378 0.00000000 -0.00000000 -0.00000000 -0.01826714 0.00000000 -0.00000000 -0.00000000 -Ne 2.19417312 2.19417312 8.77669246 -0.00001378 -0.00001378 -0.00001378 -0.00000000 -0.00000000 0.00000000 -0.01826714 0.00000000 0.00000000 -0.00000000 -Ne 2.19417312 2.19417312 4.38834623 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-0.01826714 -0.00000000 -0.00000000 -0.00000000 -32 -Lattice="8.9499782214765 0.0 5.480281090684857e-16 -5.480281090684857e-16 8.9499782214765 5.480281090684857e-16 0.0 0.0 8.9499782214765" Properties=species:S:1:pos:R:3:stresses:R:6:energies:R:1:forces:R:3 stress="4.809225070846842e-05 -3.171221577786436e-19 2.444101772938061e-19 -3.171221577786436e-19 4.809225070846832e-05 3.1640709046261627e-19 2.444101772938061e-19 3.1640709046261627e-19 4.8092250708468064e-05" energy=-0.5917266723752523 free_energy=-0.5917266723752523 pbc="T T T" -Ne 0.00000000 0.00000000 0.00000000 0.00000150 0.00000150 0.00000150 0.00000000 -0.00000000 -0.00000000 -0.01849146 -0.00000000 -0.00000000 -0.00000000 -Ne 0.00000000 0.00000000 4.47498911 0.00000150 0.00000150 0.00000150 -0.00000000 0.00000000 0.00000000 -0.01849146 0.00000000 0.00000000 -0.00000000 -Ne 8.94997822 4.47498911 8.94997822 0.00000150 0.00000150 0.00000150 0.00000000 -0.00000000 -0.00000000 -0.01849146 0.00000000 0.00000000 0.00000000 -Ne 8.94997822 4.47498911 4.47498911 0.00000150 0.00000150 0.00000150 0.00000000 -0.00000000 -0.00000000 -0.01849146 -0.00000000 -0.00000000 0.00000000 -Ne 4.47498911 0.00000000 8.94997822 0.00000150 0.00000150 0.00000150 -0.00000000 -0.00000000 -0.00000000 -0.01849146 0.00000000 0.00000000 -0.00000000 -Ne 4.47498911 0.00000000 4.47498911 0.00000150 0.00000150 0.00000150 -0.00000000 0.00000000 -0.00000000 -0.01849146 0.00000000 -0.00000000 -0.00000000 -Ne 4.47498911 4.47498911 8.94997822 0.00000150 0.00000150 0.00000150 0.00000000 0.00000000 -0.00000000 -0.01849146 -0.00000000 -0.00000000 0.00000000 -Ne 4.47498911 4.47498911 4.47498911 0.00000150 0.00000150 0.00000150 0.00000000 0.00000000 -0.00000000 -0.01849146 0.00000000 0.00000000 -0.00000000 -Ne 8.94997822 2.23749456 2.23749456 0.00000150 0.00000150 0.00000150 -0.00000000 0.00000000 0.00000000 -0.01849146 0.00000000 -0.00000000 -0.00000000 -Ne 8.94997822 2.23749456 6.71248367 0.00000150 0.00000150 0.00000150 -0.00000000 0.00000000 0.00000000 -0.01849146 -0.00000000 0.00000000 0.00000000 -Ne 8.94997822 6.71248367 2.23749456 0.00000150 0.00000150 0.00000150 0.00000000 0.00000000 -0.00000000 -0.01849146 -0.00000000 0.00000000 -0.00000000 -Ne 8.94997822 6.71248367 6.71248367 0.00000150 0.00000150 0.00000150 0.00000000 0.00000000 -0.00000000 -0.01849146 -0.00000000 0.00000000 0.00000000 -Ne 4.47498911 2.23749456 2.23749456 0.00000150 0.00000150 0.00000150 0.00000000 -0.00000000 -0.00000000 -0.01849146 -0.00000000 0.00000000 -0.00000000 -Ne 4.47498911 2.23749456 6.71248367 0.00000150 0.00000150 0.00000150 0.00000000 -0.00000000 -0.00000000 -0.01849146 -0.00000000 -0.00000000 0.00000000 -Ne 4.47498911 6.71248367 2.23749456 0.00000150 0.00000150 0.00000150 0.00000000 0.00000000 0.00000000 -0.01849146 -0.00000000 -0.00000000 -0.00000000 -Ne 4.47498911 6.71248367 6.71248367 0.00000150 0.00000150 0.00000150 0.00000000 -0.00000000 0.00000000 -0.01849146 -0.00000000 -0.00000000 -0.00000000 -Ne 2.23749456 0.00000000 2.23749456 0.00000150 0.00000150 0.00000150 0.00000000 -0.00000000 -0.00000000 -0.01849146 0.00000000 -0.00000000 -0.00000000 -Ne 2.23749456 0.00000000 6.71248367 0.00000150 0.00000150 0.00000150 0.00000000 -0.00000000 -0.00000000 -0.01849146 0.00000000 -0.00000000 0.00000000 -Ne 2.23749456 4.47498911 2.23749456 0.00000150 0.00000150 0.00000150 0.00000000 0.00000000 0.00000000 -0.01849146 0.00000000 -0.00000000 -0.00000000 -Ne 2.23749456 4.47498911 6.71248367 0.00000150 0.00000150 0.00000150 -0.00000000 0.00000000 0.00000000 -0.01849146 0.00000000 0.00000000 0.00000000 -Ne 6.71248367 0.00000000 2.23749456 0.00000150 0.00000150 0.00000150 0.00000000 0.00000000 -0.00000000 -0.01849146 0.00000000 0.00000000 -0.00000000 -Ne 6.71248367 0.00000000 6.71248367 0.00000150 0.00000150 0.00000150 0.00000000 0.00000000 -0.00000000 -0.01849146 -0.00000000 0.00000000 0.00000000 -Ne 6.71248367 4.47498911 2.23749456 0.00000150 0.00000150 0.00000150 0.00000000 -0.00000000 0.00000000 -0.01849146 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0.00000150 0.00000000 0.00000000 -0.00000000 -0.01849146 0.00000000 0.00000000 0.00000000 -Ne 6.71248367 6.71248367 8.94997822 0.00000150 0.00000150 0.00000150 -0.00000000 -0.00000000 -0.00000000 -0.01849146 0.00000000 0.00000000 0.00000000 -Ne 6.71248367 6.71248367 4.47498911 0.00000150 0.00000150 0.00000150 -0.00000000 -0.00000000 -0.00000000 -0.01849146 -0.00000000 -0.00000000 0.00000000 -1 -Lattice="6.360583446072413e-19 2.234185232228724 2.234185232228724 2.234185232228724 5.112622367907171e-19 2.234185232228724 2.234185232228724 2.234185232228724 -2.3828637938748554e-19" Properties=species:S:1:pos:R:3:stresses:R:6:energies:R:1:forces:R:3 stress="1.838046562683837e-05 -9.721935661829762e-21 -9.871738769160878e-21 -9.721935661829762e-21 1.83804656268384e-05 6.700983133916972e-21 -9.871738769160878e-21 6.700983133916972e-21 1.838046562683852e-05" energy=-0.018494767437680804 free_energy=-0.018494767437680804 pbc="T T T" -Ne -0.00000000 -0.00000000 0.00000000 0.00001838 0.00001838 0.00001838 0.00000000 -0.00000000 -0.00000000 -0.01849477 0.00000000 -0.00000000 0.00000000 -1 -Lattice="0.0 2.3 2.3 2.3 0.0 2.3 2.3 2.3 0.0" Properties=species:S:1:pos:R:3:stresses:R:6:energies:R:1:forces:R:3 stress="0.0004368350995586044 2.2277516488976433e-21 -9.541810795117379e-21 2.2277516488976433e-21 0.0004368350995586044 9.754911560475875e-21 -9.541810795117379e-21 9.754911560475875e-21 0.0004368350995586043" energy=-0.0179726955438795 free_energy=-0.0179726955438795 pbc="T T T" -Ne 0.00000000 0.00000000 0.00000000 0.00043684 0.00043684 0.00043684 0.00000000 -0.00000000 0.00000000 -0.01797270 -0.00000000 0.00000000 0.00000000 -16 -Lattice="2.3094010767585034 0.0 0.0 0.0 2.3094010767585034 0.0 0.0 0.0 2.3094010767585034" Properties=species:S:1:pos:R:3:stresses:R:6:energies:R:1:forces:R:3 stress="-26.381646864419334 -4.157945677928218e-14 3.806222026109783e-14 -4.157945677928218e-14 -26.38164686441933 7.593089052286405e-14 3.806222026109783e-14 7.593089052286405e-14 -26.381646864419345" energy=-95.46898979483586 free_energy=-95.46898979483586 pbc="T T T" -Al 0.00000010 0.00000000 0.00000000 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 0.00000000 -0.00000000 -0.00000000 -Al 0.57735027 0.57735027 0.57735027 -1.64885293 -1.64885293 -1.64885293 -0.00000000 0.00000000 -0.00000000 -5.96681186 0.00000000 0.00000000 -0.00000000 -Al 0.00000000 0.00000000 1.15470054 -1.64885293 -1.64885293 -1.64885293 -0.00000000 -0.00000000 -0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 -Al 0.57735027 0.57735027 1.73205081 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 -Al 0.00000000 1.15470054 0.00000000 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 0.00000000 -5.96681186 -0.00000000 -0.00000000 -0.00000000 -Al 0.57735027 1.73205081 0.57735027 -1.64885293 -1.64885293 -1.64885293 -0.00000000 -0.00000000 -0.00000000 -5.96681186 -0.00000000 -0.00000000 0.00000000 -Al 0.00000000 1.15470054 1.15470054 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 -Al 0.57735027 1.73205081 1.73205081 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 -Al 1.15470054 0.00000000 0.00000000 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 -0.00000000 -0.00000000 -0.00000000 -Al 1.73205081 0.57735027 0.57735027 -1.64885293 -1.64885293 -1.64885293 -0.00000000 0.00000000 0.00000000 -5.96681186 -0.00000000 -0.00000000 -0.00000000 -Al 1.15470054 0.00000000 1.15470054 -1.64885293 -1.64885293 -1.64885293 -0.00000000 0.00000000 -0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 -Al 1.73205081 0.57735027 1.73205081 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 -Al 1.15470054 1.15470054 0.00000000 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 -0.00000000 -0.00000000 -0.00000000 -Al 1.73205081 1.73205081 0.57735027 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 -0.00000000 -0.00000000 0.00000000 -Al 1.15470054 1.15470054 1.15470054 -1.64885293 -1.64885293 -1.64885293 -0.00000000 -0.00000000 -0.00000000 -5.96681186 -0.00000000 0.00000000 0.00000000 -Al 1.73205081 1.73205081 1.73205081 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 -0.00000000 0.00000000 0.00000000 -16 -Lattice="2.3094010767585034 0.0 0.0 0.0 2.3094010767585034 0.0 0.0 0.0 2.3094010767585034" Properties=species:S:1:pos:R:3:stresses:R:6:energies:R:1:forces:R:3 stress="-26.38170911378409 7.949772311677567e-16 -1.1919145449269695e-15 7.949772311677567e-16 -26.381739622328116 5.5755910037552755e-15 -1.1919145449269695e-15 5.5755910037552755e-15 -26.381739622328126" energy=-95.46879211722964 free_energy=-95.46879211722964 pbc="T T T" -Al 0.00000010 0.00000000 0.00000000 -1.65028550 -1.65029977 -1.65029977 0.00000000 -0.00000000 0.00000000 -5.96384213 -0.56103905 -0.00000000 -0.00000000 -Al 0.57735027 0.57735027 0.57735027 -1.64979504 -1.65015374 -1.65015374 -0.00130889 -0.00110675 -0.00110675 -5.96439061 0.11631185 0.12989112 0.12989112 -Al 0.00000000 0.00000000 1.15470054 -1.64922932 -1.64922934 -1.64951462 -0.00000000 -0.00000000 0.00000000 -5.96584666 -0.04671095 -0.00000000 -0.00000000 -Al 0.57735027 0.57735027 1.73205081 -1.64979504 -1.65015374 -1.65015374 0.00130889 0.00110675 -0.00110675 -5.96439061 0.11631185 0.12989112 -0.12989112 -Al 0.00000000 1.15470054 0.00000000 -1.64922932 -1.64951462 -1.64922934 0.00000000 -0.00000000 0.00000000 -5.96584666 -0.04671095 -0.00000000 -0.00000000 -Al 0.57735027 1.73205081 0.57735027 -1.64979504 -1.65015374 -1.65015374 0.00130889 -0.00110675 0.00110675 -5.96439061 0.11631185 -0.12989112 0.12989112 -Al 0.00000000 1.15470054 1.15470054 -1.64819389 -1.64847833 -1.64847833 0.00000000 -0.00000000 0.00000000 -5.96777355 0.06546642 -0.00000000 -0.00000000 -Al 0.57735027 1.73205081 1.73205081 -1.64979504 -1.65015374 -1.65015374 -0.00130889 0.00110675 0.00110675 -5.96439061 0.11631185 -0.12989112 -0.12989112 -Al 1.15470054 0.00000000 0.00000000 -1.64951851 -1.64922934 -1.64922934 -0.00000000 0.00000000 -0.00000000 -5.96584480 0.08473913 -0.00000000 -0.00000000 -Al 1.73205081 0.57735027 0.57735027 -1.64791769 -1.64756403 -1.64756403 0.00129979 -0.00110003 -0.00110003 -5.96920857 0.07463340 -0.08810823 -0.08810823 -Al 1.15470054 0.00000000 1.15470054 -1.64847831 -1.64819390 -1.64847825 0.00000000 -0.00000000 0.00000000 -5.96777377 -0.04941486 -0.00000000 -0.00000000 -Al 1.73205081 0.57735027 1.73205081 -1.64791769 -1.64756403 -1.64756403 -0.00129979 0.00110003 -0.00110003 -5.96920857 0.07463340 -0.08810823 0.08810823 -Al 1.15470054 1.15470054 0.00000000 -1.64847831 -1.64847825 -1.64819390 0.00000000 -0.00000000 -0.00000000 -5.96777377 -0.04941486 -0.00000000 -0.00000000 -Al 1.73205081 1.73205081 0.57735027 -1.64791769 -1.64756403 -1.64756403 -0.00129979 -0.00110003 0.00110003 -5.96920857 0.07463340 0.08810823 -0.08810823 -Al 1.15470054 1.15470054 1.15470054 -1.64744501 -1.64744499 -1.64744499 -0.00000000 0.00000000 -0.00000000 -5.96969403 -0.16069588 -0.00000000 -0.00000000 -Al 1.73205081 1.73205081 1.73205081 -1.64791769 -1.64756403 -1.64756403 0.00129979 0.00110003 0.00110003 -5.96920857 0.07463340 0.08810823 0.08810823 -16 -Lattice="2.3094010767585034 0.0 0.0 0.0 2.3094010767585034 0.0 0.0 0.0 2.3094010767585034" Properties=species:S:1:pos:R:3:stresses:R:6:energies:R:1:forces:R:3 stress="-26.381646864419334 -4.157945677928218e-14 3.806222026109783e-14 -4.157945677928218e-14 -26.38164686441933 7.593089052286405e-14 3.806222026109783e-14 7.593089052286405e-14 -26.381646864419345" energy=-95.46898979483586 free_energy=-95.46898979483586 pbc="T T T" -Al 0.00000010 0.00000000 0.00000000 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 0.00000000 -0.00000000 -0.00000000 -Al 0.57735027 0.57735027 0.57735027 -1.64885293 -1.64885293 -1.64885293 -0.00000000 0.00000000 -0.00000000 -5.96681186 0.00000000 0.00000000 -0.00000000 -Al 0.00000000 0.00000000 1.15470054 -1.64885293 -1.64885293 -1.64885293 -0.00000000 -0.00000000 -0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 -Al 0.57735027 0.57735027 1.73205081 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 -Al 0.00000000 1.15470054 0.00000000 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 0.00000000 -5.96681186 -0.00000000 -0.00000000 -0.00000000 -Al 0.57735027 1.73205081 0.57735027 -1.64885293 -1.64885293 -1.64885293 -0.00000000 -0.00000000 -0.00000000 -5.96681186 -0.00000000 -0.00000000 0.00000000 -Al 0.00000000 1.15470054 1.15470054 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 -Al 0.57735027 1.73205081 1.73205081 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 -Al 1.15470054 0.00000000 0.00000000 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 -0.00000000 -0.00000000 -0.00000000 -Al 1.73205081 0.57735027 0.57735027 -1.64885293 -1.64885293 -1.64885293 -0.00000000 0.00000000 0.00000000 -5.96681186 -0.00000000 -0.00000000 -0.00000000 -Al 1.15470054 0.00000000 1.15470054 -1.64885293 -1.64885293 -1.64885293 -0.00000000 0.00000000 -0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 -Al 1.73205081 0.57735027 1.73205081 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 -Al 1.15470054 1.15470054 0.00000000 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 -0.00000000 -0.00000000 -0.00000000 -Al 1.73205081 1.73205081 0.57735027 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 -0.00000000 -0.00000000 0.00000000 -Al 1.15470054 1.15470054 1.15470054 -1.64885293 -1.64885293 -1.64885293 -0.00000000 -0.00000000 -0.00000000 -5.96681186 -0.00000000 0.00000000 0.00000000 -Al 1.73205081 1.73205081 1.73205081 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 -0.00000000 0.00000000 0.00000000 -16 -Lattice="2.3094010767585034 0.0 0.0 0.0 2.3094010767585034 0.0 0.0 0.0 2.3094010767585034" Properties=species:S:1:pos:R:3:stresses:R:6:energies:R:1:forces:R:3 stress="-26.38170911378409 7.949772311677567e-16 -1.1919145449269695e-15 7.949772311677567e-16 -26.381739622328116 5.5755910037552755e-15 -1.1919145449269695e-15 5.5755910037552755e-15 -26.381739622328126" energy=-95.46879211722964 free_energy=-95.46879211722964 pbc="T T T" -Al 0.00000010 0.00000000 0.00000000 -1.65028550 -1.65029977 -1.65029977 0.00000000 -0.00000000 0.00000000 -5.96384213 -0.56103905 -0.00000000 -0.00000000 -Al 0.57735027 0.57735027 0.57735027 -1.64979504 -1.65015374 -1.65015374 -0.00130889 -0.00110675 -0.00110675 -5.96439061 0.11631185 0.12989112 0.12989112 -Al 0.00000000 0.00000000 1.15470054 -1.64922932 -1.64922934 -1.64951462 -0.00000000 -0.00000000 0.00000000 -5.96584666 -0.04671095 -0.00000000 -0.00000000 -Al 0.57735027 0.57735027 1.73205081 -1.64979504 -1.65015374 -1.65015374 0.00130889 0.00110675 -0.00110675 -5.96439061 0.11631185 0.12989112 -0.12989112 -Al 0.00000000 1.15470054 0.00000000 -1.64922932 -1.64951462 -1.64922934 0.00000000 -0.00000000 0.00000000 -5.96584666 -0.04671095 -0.00000000 -0.00000000 -Al 0.57735027 1.73205081 0.57735027 -1.64979504 -1.65015374 -1.65015374 0.00130889 -0.00110675 0.00110675 -5.96439061 0.11631185 -0.12989112 0.12989112 -Al 0.00000000 1.15470054 1.15470054 -1.64819389 -1.64847833 -1.64847833 0.00000000 -0.00000000 0.00000000 -5.96777355 0.06546642 -0.00000000 -0.00000000 -Al 0.57735027 1.73205081 1.73205081 -1.64979504 -1.65015374 -1.65015374 -0.00130889 0.00110675 0.00110675 -5.96439061 0.11631185 -0.12989112 -0.12989112 -Al 1.15470054 0.00000000 0.00000000 -1.64951851 -1.64922934 -1.64922934 -0.00000000 0.00000000 -0.00000000 -5.96584480 0.08473913 -0.00000000 -0.00000000 -Al 1.73205081 0.57735027 0.57735027 -1.64791769 -1.64756403 -1.64756403 0.00129979 -0.00110003 -0.00110003 -5.96920857 0.07463340 -0.08810823 -0.08810823 -Al 1.15470054 0.00000000 1.15470054 -1.64847831 -1.64819390 -1.64847825 0.00000000 -0.00000000 0.00000000 -5.96777377 -0.04941486 -0.00000000 -0.00000000 -Al 1.73205081 0.57735027 1.73205081 -1.64791769 -1.64756403 -1.64756403 -0.00129979 0.00110003 -0.00110003 -5.96920857 0.07463340 -0.08810823 0.08810823 -Al 1.15470054 1.15470054 0.00000000 -1.64847831 -1.64847825 -1.64819390 0.00000000 -0.00000000 -0.00000000 -5.96777377 -0.04941486 -0.00000000 -0.00000000 -Al 1.73205081 1.73205081 0.57735027 -1.64791769 -1.64756403 -1.64756403 -0.00129979 -0.00110003 0.00110003 -5.96920857 0.07463340 0.08810823 -0.08810823 -Al 1.15470054 1.15470054 1.15470054 -1.64744501 -1.64744499 -1.64744499 -0.00000000 0.00000000 -0.00000000 -5.96969403 -0.16069588 -0.00000000 -0.00000000 -Al 1.73205081 1.73205081 1.73205081 -1.64791769 -1.64756403 -1.64756403 0.00129979 0.00110003 0.00110003 -5.96920857 0.07463340 0.08810823 0.08810823 -16 -Lattice="2.3094010767585034 0.0 0.0 0.0 2.3094010767585034 0.0 0.0 0.0 2.3094010767585034" Properties=species:S:1:pos:R:3:stresses:R:6:energies:R:1:forces:R:3 stress="-26.381646864419334 -4.157945677928218e-14 3.806222026109783e-14 -4.157945677928218e-14 -26.38164686441933 7.593089052286405e-14 3.806222026109783e-14 7.593089052286405e-14 -26.381646864419345" energy=-95.46898979483586 free_energy=-95.46898979483586 pbc="T T T" -Al 0.00000010 0.00000000 0.00000000 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 0.00000000 -0.00000000 -0.00000000 -Al 0.57735027 0.57735027 0.57735027 -1.64885293 -1.64885293 -1.64885293 -0.00000000 0.00000000 -0.00000000 -5.96681186 0.00000000 0.00000000 -0.00000000 -Al 0.00000000 0.00000000 1.15470054 -1.64885293 -1.64885293 -1.64885293 -0.00000000 -0.00000000 -0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 -Al 0.57735027 0.57735027 1.73205081 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 -Al 0.00000000 1.15470054 0.00000000 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 0.00000000 -5.96681186 -0.00000000 -0.00000000 -0.00000000 -Al 0.57735027 1.73205081 0.57735027 -1.64885293 -1.64885293 -1.64885293 -0.00000000 -0.00000000 -0.00000000 -5.96681186 -0.00000000 -0.00000000 0.00000000 -Al 0.00000000 1.15470054 1.15470054 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 -Al 0.57735027 1.73205081 1.73205081 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 -Al 1.15470054 0.00000000 0.00000000 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 -0.00000000 -0.00000000 -0.00000000 -Al 1.73205081 0.57735027 0.57735027 -1.64885293 -1.64885293 -1.64885293 -0.00000000 0.00000000 0.00000000 -5.96681186 -0.00000000 -0.00000000 -0.00000000 -Al 1.15470054 0.00000000 1.15470054 -1.64885293 -1.64885293 -1.64885293 -0.00000000 0.00000000 -0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 -Al 1.73205081 0.57735027 1.73205081 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 0.00000000 0.00000000 0.00000000 -Al 1.15470054 1.15470054 0.00000000 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 -0.00000000 -0.00000000 -0.00000000 -Al 1.73205081 1.73205081 0.57735027 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 -0.00000000 -0.00000000 0.00000000 -Al 1.15470054 1.15470054 1.15470054 -1.64885293 -1.64885293 -1.64885293 -0.00000000 -0.00000000 -0.00000000 -5.96681186 -0.00000000 0.00000000 0.00000000 -Al 1.73205081 1.73205081 1.73205081 -1.64885293 -1.64885293 -1.64885293 0.00000000 0.00000000 -0.00000000 -5.96681186 -0.00000000 0.00000000 0.00000000 -16 -Lattice="2.3094010767585034 0.0 0.0 0.0 2.3094010767585034 0.0 0.0 0.0 2.3094010767585034" Properties=species:S:1:pos:R:3:stresses:R:6:energies:R:1:forces:R:3 stress="-26.38170911378409 7.949772311677567e-16 -1.1919145449269695e-15 7.949772311677567e-16 -26.381739622328116 5.5755910037552755e-15 -1.1919145449269695e-15 5.5755910037552755e-15 -26.381739622328126" energy=-95.46879211722964 free_energy=-95.46879211722964 pbc="T T T" -Al 0.00000010 0.00000000 0.00000000 -1.65028550 -1.65029977 -1.65029977 0.00000000 -0.00000000 0.00000000 -5.96384213 -0.56103905 -0.00000000 -0.00000000 -Al 0.57735027 0.57735027 0.57735027 -1.64979504 -1.65015374 -1.65015374 -0.00130889 -0.00110675 -0.00110675 -5.96439061 0.11631185 0.12989112 0.12989112 -Al 0.00000000 0.00000000 1.15470054 -1.64922932 -1.64922934 -1.64951462 -0.00000000 -0.00000000 0.00000000 -5.96584666 -0.04671095 -0.00000000 -0.00000000 -Al 0.57735027 0.57735027 1.73205081 -1.64979504 -1.65015374 -1.65015374 0.00130889 0.00110675 -0.00110675 -5.96439061 0.11631185 0.12989112 -0.12989112 -Al 0.00000000 1.15470054 0.00000000 -1.64922932 -1.64951462 -1.64922934 0.00000000 -0.00000000 0.00000000 -5.96584666 -0.04671095 -0.00000000 -0.00000000 -Al 0.57735027 1.73205081 0.57735027 -1.64979504 -1.65015374 -1.65015374 0.00130889 -0.00110675 0.00110675 -5.96439061 0.11631185 -0.12989112 0.12989112 -Al 0.00000000 1.15470054 1.15470054 -1.64819389 -1.64847833 -1.64847833 0.00000000 -0.00000000 0.00000000 -5.96777355 0.06546642 -0.00000000 -0.00000000 -Al 0.57735027 1.73205081 1.73205081 -1.64979504 -1.65015374 -1.65015374 -0.00130889 0.00110675 0.00110675 -5.96439061 0.11631185 -0.12989112 -0.12989112 -Al 1.15470054 0.00000000 0.00000000 -1.64951851 -1.64922934 -1.64922934 -0.00000000 0.00000000 -0.00000000 -5.96584480 0.08473913 -0.00000000 -0.00000000 -Al 1.73205081 0.57735027 0.57735027 -1.64791769 -1.64756403 -1.64756403 0.00129979 -0.00110003 -0.00110003 -5.96920857 0.07463340 -0.08810823 -0.08810823 -Al 1.15470054 0.00000000 1.15470054 -1.64847831 -1.64819390 -1.64847825 0.00000000 -0.00000000 0.00000000 -5.96777377 -0.04941486 -0.00000000 -0.00000000 -Al 1.73205081 0.57735027 1.73205081 -1.64791769 -1.64756403 -1.64756403 -0.00129979 0.00110003 -0.00110003 -5.96920857 0.07463340 -0.08810823 0.08810823 -Al 1.15470054 1.15470054 0.00000000 -1.64847831 -1.64847825 -1.64819390 0.00000000 -0.00000000 -0.00000000 -5.96777377 -0.04941486 -0.00000000 -0.00000000 -Al 1.73205081 1.73205081 0.57735027 -1.64791769 -1.64756403 -1.64756403 -0.00129979 -0.00110003 0.00110003 -5.96920857 0.07463340 0.08810823 -0.08810823 -Al 1.15470054 1.15470054 1.15470054 -1.64744501 -1.64744499 -1.64744499 -0.00000000 0.00000000 -0.00000000 -5.96969403 -0.16069588 -0.00000000 -0.00000000 -Al 1.73205081 1.73205081 1.73205081 -1.64791769 -1.64756403 -1.64756403 0.00129979 0.00110003 0.00110003 -5.96920857 0.07463340 0.08810823 0.08810823 +Lattice="3.948689274650175 4.456390635505675e-10 1.0862625858099895e-09 4.456387796682481e-10 3.9486892677390144 1.625891269603903e-09 1.0862623125481486e-09 1.6258920121349897e-09 3.9486892721355193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.84709167480469 free_energy=-39.84709167480469 stress="0.002017042599618435 -6.228057652934993e-11 1.138251159993331e-09 7.683147451587047e-10 0.0020170295611023903 3.744639709424291e-09 4.813748288867714e-10 5.225496146898934e-10 0.002017020247876644" pbc="T T T" +Sr -0.00000000 0.00000000 -0.00000000 -0.00000001 0.00000001 -0.00000001 +Ti 1.97434465 1.97434465 1.97434464 -0.00000003 -0.00000004 -0.00000006 +O -0.00000000 1.97434463 1.97434464 -0.00000016 0.00000004 0.00000009 +O 1.97434464 -0.00000000 1.97434464 0.00000003 -0.00000005 0.00000006 +O 1.97434464 1.97434463 -0.00000000 0.00000008 -0.00000003 -0.00000005 +5 +Lattice="3.948689274650175 4.456390635505675e-10 1.0862625858099895e-09 4.456387796682481e-10 3.9486892677390144 1.625891269603903e-09 1.0862623125481486e-09 1.6258920121349897e-09 3.9486892721355193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.84709167480469 free_energy=-39.84709167480469 stress="0.002017042599618435 -6.228057652934993e-11 1.138251159993331e-09 7.683147451587047e-10 0.0020170295611023903 3.744639709424291e-09 4.813748288867714e-10 5.225496146898934e-10 0.002017020247876644" pbc="T T T" +Sr -0.00000000 0.00000000 -0.00000000 -0.00000001 0.00000001 -0.00000001 +Ti 1.97434465 1.97434465 1.97434464 -0.00000003 -0.00000004 -0.00000006 +O -0.00000000 1.97434463 1.97434464 -0.00000016 0.00000004 0.00000009 +O 1.97434464 -0.00000000 1.97434464 0.00000003 -0.00000005 0.00000006 +O 1.97434464 1.97434463 -0.00000000 0.00000008 -0.00000003 -0.00000005 +5 +Lattice="3.906326526891909 -4.23698750024058e-10 1.6939024071975575e-09 -4.2369919238260473e-10 3.906326554704308 -9.959127410345053e-10 1.6939021939733184e-09 -9.959098318792303e-10 3.9063265067416646" Properties=species:S:1:pos:R:3:forces:R:3 energy=-63.092166900634766 free_energy=-63.092166900634766 stress="-0.00732706394046545 3.130631531789163e-09 5.144555892400149e-09 -4.303906120384227e-09 -0.007327072788029909 2.076009142371049e-09 -1.1830489921038634e-09 -5.529911528689979e-10 -0.007327080238610506" pbc="T T T" +Sr -0.00000001 0.00000001 0.00000000 0.00000011 0.00000001 0.00000001 +Ti 1.95316327 1.95316327 1.95316325 -0.00000008 0.00000002 -0.00000002 +O 0.00000000 1.95316328 1.95316325 -0.00000000 -0.00000004 -0.00000002 +O 1.95316327 0.00000000 1.95316326 -0.00000009 0.00000003 -0.00000001 +O 1.95316326 1.95316327 -0.00000000 -0.00000007 0.00000003 0.00000009 +5 +Lattice="3.948689274650175 4.456390635505675e-10 1.0862625858099895e-09 4.456387796682481e-10 3.9486892677390144 1.625891269603903e-09 1.0862623125481486e-09 1.6258920121349897e-09 3.9486892721355193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.84709167480469 free_energy=-39.84709167480469 stress="0.002017042599618435 -6.228057652934993e-11 1.138251159993331e-09 7.683147451587047e-10 0.0020170295611023903 3.744639709424291e-09 4.813748288867714e-10 5.225496146898934e-10 0.002017020247876644" pbc="T T T" +Sr -0.00000000 0.00000000 -0.00000000 -0.00000001 0.00000001 -0.00000001 +Ti 1.97434465 1.97434465 1.97434464 -0.00000003 -0.00000004 -0.00000006 +O -0.00000000 1.97434463 1.97434464 -0.00000016 0.00000004 0.00000009 +O 1.97434464 -0.00000000 1.97434464 0.00000003 -0.00000005 0.00000006 +O 1.97434464 1.97434463 -0.00000000 0.00000008 -0.00000003 -0.00000005 +5 +Lattice="3.906326526891909 -4.23698750024058e-10 1.6939024071975575e-09 -4.2369919238260473e-10 3.906326554704308 -9.959127410345053e-10 1.6939021939733184e-09 -9.959098318792303e-10 3.9063265067416646" Properties=species:S:1:pos:R:3:forces:R:3 energy=-63.092166900634766 free_energy=-63.092166900634766 stress="-0.00732706394046545 3.130631531789163e-09 5.144555892400149e-09 -4.303906120384227e-09 -0.007327072788029909 2.076009142371049e-09 -1.1830489921038634e-09 -5.529911528689979e-10 -0.007327080238610506" pbc="T T T" +Sr -0.00000001 0.00000001 0.00000000 0.00000011 0.00000001 0.00000001 +Ti 1.95316327 1.95316327 1.95316325 -0.00000008 0.00000002 -0.00000002 +O 0.00000000 1.95316328 1.95316325 -0.00000000 -0.00000004 -0.00000002 +O 1.95316327 0.00000000 1.95316326 -0.00000009 0.00000003 -0.00000001 +O 1.95316326 1.95316327 -0.00000000 -0.00000007 0.00000003 0.00000009 +5 +Lattice="3.948689274650175 4.456390635505675e-10 1.0862625858099895e-09 4.456387796682481e-10 3.9486892677390144 1.625891269603903e-09 1.0862623125481486e-09 1.6258920121349897e-09 3.9486892721355193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.84709167480469 free_energy=-39.84709167480469 stress="0.002017042599618435 -6.228057652934993e-11 1.138251159993331e-09 7.683147451587047e-10 0.0020170295611023903 3.744639709424291e-09 4.813748288867714e-10 5.225496146898934e-10 0.002017020247876644" pbc="T T T" +Sr -0.00000000 0.00000000 -0.00000000 -0.00000001 0.00000001 -0.00000001 +Ti 1.97434465 1.97434465 1.97434464 -0.00000003 -0.00000004 -0.00000006 +O -0.00000000 1.97434463 1.97434464 -0.00000016 0.00000004 0.00000009 +O 1.97434464 -0.00000000 1.97434464 0.00000003 -0.00000005 0.00000006 +O 1.97434464 1.97434463 -0.00000000 0.00000008 -0.00000003 -0.00000005 +5 +Lattice="3.906326526891909 -4.23698750024058e-10 1.6939024071975575e-09 -4.2369919238260473e-10 3.906326554704308 -9.959127410345053e-10 1.6939021939733184e-09 -9.959098318792303e-10 3.9063265067416646" Properties=species:S:1:pos:R:3:forces:R:3 energy=-63.092166900634766 free_energy=-63.092166900634766 stress="-0.00732706394046545 3.130631531789163e-09 5.144555892400149e-09 -4.303906120384227e-09 -0.007327072788029909 2.076009142371049e-09 -1.1830489921038634e-09 -5.529911528689979e-10 -0.007327080238610506" pbc="T T T" +Sr -0.00000001 0.00000001 0.00000000 0.00000011 0.00000001 0.00000001 +Ti 1.95316327 1.95316327 1.95316325 -0.00000008 0.00000002 -0.00000002 +O 0.00000000 1.95316328 1.95316325 -0.00000000 -0.00000004 -0.00000002 +O 1.95316327 0.00000000 1.95316326 -0.00000009 0.00000003 -0.00000001 +O 1.95316326 1.95316327 -0.00000000 -0.00000007 0.00000003 0.00000009 +5 +Lattice="3.948689274650175 4.456390635505675e-10 1.0862625858099895e-09 4.456387796682481e-10 3.9486892677390144 1.625891269603903e-09 1.0862623125481486e-09 1.6258920121349897e-09 3.9486892721355193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.84709167480469 free_energy=-39.84709167480469 stress="0.002017042599618435 -6.228057652934993e-11 1.138251159993331e-09 7.683147451587047e-10 0.0020170295611023903 3.744639709424291e-09 4.813748288867714e-10 5.225496146898934e-10 0.002017020247876644" pbc="T T T" +Sr -0.00000000 0.00000000 -0.00000000 -0.00000001 0.00000001 -0.00000001 +Ti 1.97434465 1.97434465 1.97434464 -0.00000003 -0.00000004 -0.00000006 +O -0.00000000 1.97434463 1.97434464 -0.00000016 0.00000004 0.00000009 +O 1.97434464 -0.00000000 1.97434464 0.00000003 -0.00000005 0.00000006 +O 1.97434464 1.97434463 -0.00000000 0.00000008 -0.00000003 -0.00000005 +5 +Lattice="3.906326526891909 -4.23698750024058e-10 1.6939024071975575e-09 -4.2369919238260473e-10 3.906326554704308 -9.959127410345053e-10 1.6939021939733184e-09 -9.959098318792303e-10 3.9063265067416646" Properties=species:S:1:pos:R:3:forces:R:3 energy=-63.092166900634766 free_energy=-63.092166900634766 stress="-0.00732706394046545 3.130631531789163e-09 5.144555892400149e-09 -4.303906120384227e-09 -0.007327072788029909 2.076009142371049e-09 -1.1830489921038634e-09 -5.529911528689979e-10 -0.007327080238610506" pbc="T T T" +Sr -0.00000001 0.00000001 0.00000000 0.00000011 0.00000001 0.00000001 +Ti 1.95316327 1.95316327 1.95316325 -0.00000008 0.00000002 -0.00000002 +O 0.00000000 1.95316328 1.95316325 -0.00000000 -0.00000004 -0.00000002 +O 1.95316327 0.00000000 1.95316326 -0.00000009 0.00000003 -0.00000001 +O 1.95316326 1.95316327 -0.00000000 -0.00000007 0.00000003 0.00000009 +5 +Lattice="3.948689274650175 4.456390635505675e-10 1.0862625858099895e-09 4.456387796682481e-10 3.9486892677390144 1.625891269603903e-09 1.0862623125481486e-09 1.6258920121349897e-09 3.9486892721355193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.84709167480469 free_energy=-39.84709167480469 stress="0.002017042599618435 -6.228057652934993e-11 1.138251159993331e-09 7.683147451587047e-10 0.0020170295611023903 3.744639709424291e-09 4.813748288867714e-10 5.225496146898934e-10 0.002017020247876644" pbc="T T T" +Sr -0.00000000 0.00000000 -0.00000000 -0.00000001 0.00000001 -0.00000001 +Ti 1.97434465 1.97434465 1.97434464 -0.00000003 -0.00000004 -0.00000006 +O -0.00000000 1.97434463 1.97434464 -0.00000016 0.00000004 0.00000009 +O 1.97434464 -0.00000000 1.97434464 0.00000003 -0.00000005 0.00000006 +O 1.97434464 1.97434463 -0.00000000 0.00000008 -0.00000003 -0.00000005 +5 +Lattice="3.906326526891909 -4.23698750024058e-10 1.6939024071975575e-09 -4.2369919238260473e-10 3.906326554704308 -9.959127410345053e-10 1.6939021939733184e-09 -9.959098318792303e-10 3.9063265067416646" Properties=species:S:1:pos:R:3:forces:R:3 energy=-63.092166900634766 free_energy=-63.092166900634766 stress="-0.00732706394046545 3.130631531789163e-09 5.144555892400149e-09 -4.303906120384227e-09 -0.007327072788029909 2.076009142371049e-09 -1.1830489921038634e-09 -5.529911528689979e-10 -0.007327080238610506" pbc="T T T" +Sr -0.00000001 0.00000001 0.00000000 0.00000011 0.00000001 0.00000001 +Ti 1.95316327 1.95316327 1.95316325 -0.00000008 0.00000002 -0.00000002 +O 0.00000000 1.95316328 1.95316325 -0.00000000 -0.00000004 -0.00000002 +O 1.95316327 0.00000000 1.95316326 -0.00000009 0.00000003 -0.00000001 +O 1.95316326 1.95316327 -0.00000000 -0.00000007 0.00000003 0.00000009 +5 +Lattice="3.948689274650175 4.456390635505675e-10 1.0862625858099895e-09 4.456387796682481e-10 3.9486892677390144 1.625891269603903e-09 1.0862623125481486e-09 1.6258920121349897e-09 3.9486892721355193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.84709167480469 free_energy=-39.84709167480469 stress="0.002017042599618435 -6.228057652934993e-11 1.138251159993331e-09 7.683147451587047e-10 0.0020170295611023903 3.744639709424291e-09 4.813748288867714e-10 5.225496146898934e-10 0.002017020247876644" pbc="T T T" +Sr -0.00000000 0.00000000 -0.00000000 -0.00000001 0.00000001 -0.00000001 +Ti 1.97434465 1.97434465 1.97434464 -0.00000003 -0.00000004 -0.00000006 +O -0.00000000 1.97434463 1.97434464 -0.00000016 0.00000004 0.00000009 +O 1.97434464 -0.00000000 1.97434464 0.00000003 -0.00000005 0.00000006 +O 1.97434464 1.97434463 -0.00000000 0.00000008 -0.00000003 -0.00000005 +5 +Lattice="3.906326526891909 -4.23698750024058e-10 1.6939024071975575e-09 -4.2369919238260473e-10 3.906326554704308 -9.959127410345053e-10 1.6939021939733184e-09 -9.959098318792303e-10 3.9063265067416646" Properties=species:S:1:pos:R:3:forces:R:3 energy=-63.092166900634766 free_energy=-63.092166900634766 stress="-0.00732706394046545 3.130631531789163e-09 5.144555892400149e-09 -4.303906120384227e-09 -0.007327072788029909 2.076009142371049e-09 -1.1830489921038634e-09 -5.529911528689979e-10 -0.007327080238610506" pbc="T T T" +Sr -0.00000001 0.00000001 0.00000000 0.00000011 0.00000001 0.00000001 +Ti 1.95316327 1.95316327 1.95316325 -0.00000008 0.00000002 -0.00000002 +O 0.00000000 1.95316328 1.95316325 -0.00000000 -0.00000004 -0.00000002 +O 1.95316327 0.00000000 1.95316326 -0.00000009 0.00000003 -0.00000001 +O 1.95316326 1.95316327 -0.00000000 -0.00000007 0.00000003 0.00000009 diff --git a/src/atomate2/ase/utils.py b/src/atomate2/ase/utils.py index 2e618f0979..42bf36c3a9 100644 --- a/src/atomate2/ase/utils.py +++ b/src/atomate2/ase/utils.py @@ -306,7 +306,7 @@ def as_dict(self) -> dict: traj_dict = { "energy": self.energies, "forces": self.forces, - "stress": self.stresses, + "stresses": self.stresses, "atom_positions": self.atom_positions, "cells": self.cells, "atoms": self.atoms, diff --git a/src/atomate2/forcefields/jobs.py b/src/atomate2/forcefields/jobs.py index 63bdf23b45..2276de0f25 100644 --- a/src/atomate2/forcefields/jobs.py +++ b/src/atomate2/forcefields/jobs.py @@ -38,8 +38,16 @@ MLFF.MACE_MP_0: {"model": "medium"}, MLFF.MACE_MPA_0: {"model": "medium-mpa-0"}, MLFF.MACE_MP_0B3: {"model": "medium-0b3"}, - MLFF.MATPES_PBE: {"architecture": "TensorNet", "version": "2025.1"}, - MLFF.MATPES_R2SCAN: {"architecture": "TensorNet", "version": "2025.1"}, + MLFF.MATPES_PBE: { + "architecture": "TensorNet", + "version": "2025.1", + "stress_unit": "eV/A3", + }, + MLFF.MATPES_R2SCAN: { + "architecture": "TensorNet", + "version": "2025.1", + "stress_unit": "eV/A3", + }, } diff --git a/src/atomate2/forcefields/schemas.py b/src/atomate2/forcefields/schemas.py index 14f737ec09..027cc2205e 100644 --- a/src/atomate2/forcefields/schemas.py +++ b/src/atomate2/forcefields/schemas.py @@ -144,6 +144,8 @@ def from_ase_compatible_result( MLFF.MACE_MP_0B3: "mace-torch", MLFF.GAP: "quippy-ase", MLFF.Nequip: "nequip", + MLFF.MATPES_PBE: "matgl", + MLFF.MATPES_R2SCAN: "matgl", } if pkg_name := {str(k): v for k, v in model_to_pkg_map.items()}.get( diff --git a/tests/forcefields/test_jobs.py b/tests/forcefields/test_jobs.py index e280f6c705..df63bf9b66 100644 --- a/tests/forcefields/test_jobs.py +++ b/tests/forcefields/test_jobs.py @@ -193,7 +193,7 @@ def test_m3gnet_relax_maker(si_structure): @mace_paths -def test_mace_static_maker(si_structure: Structure, clean_dir, model): +def test_mace_static_maker(si_structure: Structure, clean_dir, model, tmp_dir): # generate job # NOTE the test model is not trained on Si, so the energy is not accurate job = ForceFieldStaticMaker( @@ -573,55 +573,59 @@ def test_matpes_relax_makers( refs = { "PBE": { - "energy": -39.84724807739258, - "volume": 61.41011257095997, + "energy_per_atom": -7.969418334960937, + "volume": 61.5685434322787, "forces": [ [ - -3.8073078911793345e-08, - -3.715077578902992e-09, - 1.567575935723653e-08, + -1.48095100627188e-08, + 1.4890859212357554e-08, + -1.3900343986961161e-08, ], - [-3.306195139884949e-08, 2.2859808268549386e-08, 6.367918103933334e-08], - [1.334119588136673e-07, -6.594927981495857e-08, 1.9208528101444244e-09], [ - -1.2636883184313774e-07, - 1.2200325727462769e-07, - -1.0713119991123676e-07, + -2.537854015827179e-08, + -4.167171141489234e-08, + -6.322088808019544e-08, + ], + [-1.6423359738837462e-07, 3.684544935822487e-08, 9.218013019562932e-08], + [3.1315721571445465e-08, -5.173503936362067e-08, 6.400246377324947e-08], + [ + 8.026836439967155e-08, + -2.9673151047404644e-08, + -5.139869330150759e-08, ], - [-1.30385160446167e-08, -5.2666791816591285e-08, 5.960902882407026e-08], ], "stress": [ - [57.4752333887927, -0.00020727562869236117, 7.977679617705125e-05], - [-0.00020727562869236117, 57.47495286586068, 6.531438391807446e-05], - [7.977679617705125e-05, 6.531438391807446e-05, 57.47190889361951], + [-3.2316584962663115, -5.655957247906253e-07, -1.2974634469118903e-06], + [-5.655957247906253e-07, -3.2316376062607346, -3.4183954413422158e-06], + [-1.2974634469118903e-06, -3.4183954413422158e-06, -3.23162268482818], ], }, "r2SCAN": { - "energy": -63.093711853027344, - "volume": 60.01868572299112, + "energy_per_atom": -12.618433380126953, + "volume": 59.608148084043876, "forces": [ + [1.1260409849001007e-07, 1.4873557496741796e-08, 6.234344596123265e-09], [ - -2.518166652976106e-08, - 7.450580596923828e-09, - -2.9341576279762194e-08, + -7.543712854385376e-08, + 1.7841230715021084e-08, + -2.3283064365386963e-08, ], [ - 7.450580596923828e-08, - -2.3764563650274795e-08, - 4.1701653685777273e-08, + -2.3865140974521637e-09, + -4.307366907596588e-08, + -1.798616722226143e-08, ], - [1.5013409182529358e-08, 6.05359673500061e-09, -6.597362656179939e-09], [ - -1.3317912817001343e-07, - -8.288770914077759e-08, - -1.0840228270581065e-08, + -9.231735020875931e-08, + 2.6135239750146866e-08, + -7.275957614183426e-09, ], - [-5.029141902923584e-08, 4.439064227312883e-09, -6.960369169917158e-09], + [-7.171183824539185e-08, 3.3614934835668464e-08, 9.266178579991902e-08], ], "stress": [ - [54.37895257366562, -0.0002788105282469702, -0.0007690944765072764], - [-0.0002788105282469702, 54.393605420434355, -0.00024891766395251344], - [-0.0007690944765072764, -0.00024891766395251344, 54.39318762032282], + [11.739250544520468, 9.398965578128745e-07, -3.1735166915189553e-06], + [9.398965578128745e-07, 11.739264719881394, -1.220071863449669e-06], + [-3.1735166915189553e-06, -1.220071863449669e-06, 11.739276657027439], ], }, } @@ -639,7 +643,7 @@ def test_matpes_relax_makers( assert isinstance(output, ForceFieldTaskDocument) ref = refs[ref_func] - assert output.output.energy == approx(ref["energy"]) + assert output.output.energy_per_atom == approx(ref["energy_per_atom"]) assert output.structure.volume == approx(ref["volume"]) assert np.all( np.abs(np.array(output.output.ionic_steps[-1].forces) - np.array(ref["forces"])) diff --git a/tests/forcefields/test_md.py b/tests/forcefields/test_md.py index b78c615a3e..141b844f11 100644 --- a/tests/forcefields/test_md.py +++ b/tests/forcefields/test_md.py @@ -183,32 +183,31 @@ def test_traj_file(traj_file, si_structure, clean_dir, ff_name="CHGNet"): assert len(traj_from_file) == n_steps + 1 if traj_file_fmt == "pmg": - assert all( - np.all( + other_traj = { + key: [ traj_from_file.frame_properties[idx][key] - == task_doc.objects["trajectory"].frame_properties[idx].get(key) - ) + for idx in range(len(traj_from_file)) + ] for key in ("energy", "temperature", "forces", "velocities") - for idx in range(n_steps + 1) - ) + } elif traj_file_fmt == "ase": - traj_as_dict = [ - { - "energy": traj_from_file[idx].get_potential_energy(), - "temperature": traj_from_file[idx].get_temperature(), - "forces": traj_from_file[idx].get_forces(), - "velocities": traj_from_file[idx].get_velocities(), - } - for idx in range(1, n_steps + 1) - ] - assert all( - np.all( - traj_as_dict[idx - 1][key] - == getattr(task_doc.objects["trajectory"], key)[idx] - ) - for key in ("energy", "temperature", "forces", "velocities") - for idx in range(1, n_steps + 1) + other_traj = { + k: [getattr(traj_from_file[idx], v)() for idx in range(n_steps + 1)] + for k, v in { + "energy": "get_potential_energy", + "temperature": "get_temperature", + "forces": "get_forces", + "velocities": "get_velocities", + }.items() + } + + assert all( + np.all( + np.array(other_traj[key]) + == np.array(getattr(task_doc.objects["trajectory"], key)) ) + for key in ("energy", "temperature", "forces", "velocities") + ) def test_nve_and_dynamics_obj(si_structure: Structure, test_dir: Path): diff --git a/tests/forcefields/test_utils.py b/tests/forcefields/test_utils.py index b43eb6ff06..4e600744ec 100644 --- a/tests/forcefields/test_utils.py +++ b/tests/forcefields/test_utils.py @@ -18,9 +18,12 @@ def test_ext_load(force_field: str): }[force_field] calc_from_decode = ase_calculator(decode_dict) calc_from_preset = ase_calculator(str(MLFF(force_field))) - assert type(calc_from_decode) is type(calc_from_preset) - assert calc_from_decode.name == calc_from_preset.name - assert calc_from_decode.parameters == calc_from_preset.parameters == {} + calc_from_enum = ase_calculator(MLFF(force_field)) + + for other in (calc_from_preset, calc_from_enum): + assert type(calc_from_decode) is type(other) + assert calc_from_decode.name == other.name + assert calc_from_decode.parameters == other.parameters == {} def test_raises_error(): From eece0dca57c27228acfdf01e7bea9db5160441d6 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Fri, 13 Jun 2025 10:37:16 -0700 Subject: [PATCH 3/5] bump emmet-core --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index ae0f439e8d..14ac26b87f 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -28,7 +28,7 @@ dependencies = [ "PyYAML", "click", "custodian>=2024.4.18", - "emmet-core>=0.84.3rc3", + "emmet-core>=0.84.7", "jobflow>=0.1.11", "monty>=2024.12.10", "numpy", From 771294690cd2a17c6dedf625c68816ba61c3d112 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Fri, 13 Jun 2025 10:45:22 -0700 Subject: [PATCH 4/5] autouse tmp_dir in tests --- final_atoms_object.xyz | 105 --------------------------------- tests/conftest.py | 2 +- tests/forcefields/test_jobs.py | 2 +- 3 files changed, 2 insertions(+), 107 deletions(-) delete mode 100644 final_atoms_object.xyz diff --git a/final_atoms_object.xyz b/final_atoms_object.xyz deleted file mode 100644 index 2616e0dde0..0000000000 --- a/final_atoms_object.xyz +++ /dev/null @@ -1,105 +0,0 @@ -5 -Lattice="3.948689274650175 4.456390635505675e-10 1.0862625858099895e-09 4.456387796682481e-10 3.9486892677390144 1.625891269603903e-09 1.0862623125481486e-09 1.6258920121349897e-09 3.9486892721355193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.84709167480469 free_energy=-39.84709167480469 stress="0.002017042599618435 -6.228057652934993e-11 1.138251159993331e-09 7.683147451587047e-10 0.0020170295611023903 3.744639709424291e-09 4.813748288867714e-10 5.225496146898934e-10 0.002017020247876644" pbc="T T T" -Sr -0.00000000 0.00000000 -0.00000000 -0.00000001 0.00000001 -0.00000001 -Ti 1.97434465 1.97434465 1.97434464 -0.00000003 -0.00000004 -0.00000006 -O -0.00000000 1.97434463 1.97434464 -0.00000016 0.00000004 0.00000009 -O 1.97434464 -0.00000000 1.97434464 0.00000003 -0.00000005 0.00000006 -O 1.97434464 1.97434463 -0.00000000 0.00000008 -0.00000003 -0.00000005 -5 -Lattice="3.906326526891909 -4.23698750024058e-10 1.6939024071975575e-09 -4.2369919238260473e-10 3.906326554704308 -9.959127410345053e-10 1.6939021939733184e-09 -9.959098318792303e-10 3.9063265067416646" Properties=species:S:1:pos:R:3:forces:R:3 energy=-63.092166900634766 free_energy=-63.092166900634766 stress="-0.00732706394046545 3.130631531789163e-09 5.144555892400149e-09 -4.303906120384227e-09 -0.007327072788029909 2.076009142371049e-09 -1.1830489921038634e-09 -5.529911528689979e-10 -0.007327080238610506" pbc="T T T" -Sr -0.00000001 0.00000001 0.00000000 0.00000011 0.00000001 0.00000001 -Ti 1.95316327 1.95316327 1.95316325 -0.00000008 0.00000002 -0.00000002 -O 0.00000000 1.95316328 1.95316325 -0.00000000 -0.00000004 -0.00000002 -O 1.95316327 0.00000000 1.95316326 -0.00000009 0.00000003 -0.00000001 -O 1.95316326 1.95316327 -0.00000000 -0.00000007 0.00000003 0.00000009 -5 -Lattice="3.948689274650175 4.456390635505675e-10 1.0862625858099895e-09 4.456387796682481e-10 3.9486892677390144 1.625891269603903e-09 1.0862623125481486e-09 1.6258920121349897e-09 3.9486892721355193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.84709167480469 free_energy=-39.84709167480469 stress="0.002017042599618435 -6.228057652934993e-11 1.138251159993331e-09 7.683147451587047e-10 0.0020170295611023903 3.744639709424291e-09 4.813748288867714e-10 5.225496146898934e-10 0.002017020247876644" pbc="T T T" -Sr -0.00000000 0.00000000 -0.00000000 -0.00000001 0.00000001 -0.00000001 -Ti 1.97434465 1.97434465 1.97434464 -0.00000003 -0.00000004 -0.00000006 -O -0.00000000 1.97434463 1.97434464 -0.00000016 0.00000004 0.00000009 -O 1.97434464 -0.00000000 1.97434464 0.00000003 -0.00000005 0.00000006 -O 1.97434464 1.97434463 -0.00000000 0.00000008 -0.00000003 -0.00000005 -5 -Lattice="3.948689274650175 4.456390635505675e-10 1.0862625858099895e-09 4.456387796682481e-10 3.9486892677390144 1.625891269603903e-09 1.0862623125481486e-09 1.6258920121349897e-09 3.9486892721355193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.84709167480469 free_energy=-39.84709167480469 stress="0.002017042599618435 -6.228057652934993e-11 1.138251159993331e-09 7.683147451587047e-10 0.0020170295611023903 3.744639709424291e-09 4.813748288867714e-10 5.225496146898934e-10 0.002017020247876644" pbc="T T T" -Sr -0.00000000 0.00000000 -0.00000000 -0.00000001 0.00000001 -0.00000001 -Ti 1.97434465 1.97434465 1.97434464 -0.00000003 -0.00000004 -0.00000006 -O -0.00000000 1.97434463 1.97434464 -0.00000016 0.00000004 0.00000009 -O 1.97434464 -0.00000000 1.97434464 0.00000003 -0.00000005 0.00000006 -O 1.97434464 1.97434463 -0.00000000 0.00000008 -0.00000003 -0.00000005 -5 -Lattice="3.906326526891909 -4.23698750024058e-10 1.6939024071975575e-09 -4.2369919238260473e-10 3.906326554704308 -9.959127410345053e-10 1.6939021939733184e-09 -9.959098318792303e-10 3.9063265067416646" Properties=species:S:1:pos:R:3:forces:R:3 energy=-63.092166900634766 free_energy=-63.092166900634766 stress="-0.00732706394046545 3.130631531789163e-09 5.144555892400149e-09 -4.303906120384227e-09 -0.007327072788029909 2.076009142371049e-09 -1.1830489921038634e-09 -5.529911528689979e-10 -0.007327080238610506" pbc="T T T" -Sr -0.00000001 0.00000001 0.00000000 0.00000011 0.00000001 0.00000001 -Ti 1.95316327 1.95316327 1.95316325 -0.00000008 0.00000002 -0.00000002 -O 0.00000000 1.95316328 1.95316325 -0.00000000 -0.00000004 -0.00000002 -O 1.95316327 0.00000000 1.95316326 -0.00000009 0.00000003 -0.00000001 -O 1.95316326 1.95316327 -0.00000000 -0.00000007 0.00000003 0.00000009 -5 -Lattice="3.948689274650175 4.456390635505675e-10 1.0862625858099895e-09 4.456387796682481e-10 3.9486892677390144 1.625891269603903e-09 1.0862623125481486e-09 1.6258920121349897e-09 3.9486892721355193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.84709167480469 free_energy=-39.84709167480469 stress="0.002017042599618435 -6.228057652934993e-11 1.138251159993331e-09 7.683147451587047e-10 0.0020170295611023903 3.744639709424291e-09 4.813748288867714e-10 5.225496146898934e-10 0.002017020247876644" pbc="T T T" -Sr -0.00000000 0.00000000 -0.00000000 -0.00000001 0.00000001 -0.00000001 -Ti 1.97434465 1.97434465 1.97434464 -0.00000003 -0.00000004 -0.00000006 -O -0.00000000 1.97434463 1.97434464 -0.00000016 0.00000004 0.00000009 -O 1.97434464 -0.00000000 1.97434464 0.00000003 -0.00000005 0.00000006 -O 1.97434464 1.97434463 -0.00000000 0.00000008 -0.00000003 -0.00000005 -5 -Lattice="3.906326526891909 -4.23698750024058e-10 1.6939024071975575e-09 -4.2369919238260473e-10 3.906326554704308 -9.959127410345053e-10 1.6939021939733184e-09 -9.959098318792303e-10 3.9063265067416646" Properties=species:S:1:pos:R:3:forces:R:3 energy=-63.092166900634766 free_energy=-63.092166900634766 stress="-0.00732706394046545 3.130631531789163e-09 5.144555892400149e-09 -4.303906120384227e-09 -0.007327072788029909 2.076009142371049e-09 -1.1830489921038634e-09 -5.529911528689979e-10 -0.007327080238610506" pbc="T T T" -Sr -0.00000001 0.00000001 0.00000000 0.00000011 0.00000001 0.00000001 -Ti 1.95316327 1.95316327 1.95316325 -0.00000008 0.00000002 -0.00000002 -O 0.00000000 1.95316328 1.95316325 -0.00000000 -0.00000004 -0.00000002 -O 1.95316327 0.00000000 1.95316326 -0.00000009 0.00000003 -0.00000001 -O 1.95316326 1.95316327 -0.00000000 -0.00000007 0.00000003 0.00000009 -5 -Lattice="3.948689274650175 4.456390635505675e-10 1.0862625858099895e-09 4.456387796682481e-10 3.9486892677390144 1.625891269603903e-09 1.0862623125481486e-09 1.6258920121349897e-09 3.9486892721355193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.84709167480469 free_energy=-39.84709167480469 stress="0.002017042599618435 -6.228057652934993e-11 1.138251159993331e-09 7.683147451587047e-10 0.0020170295611023903 3.744639709424291e-09 4.813748288867714e-10 5.225496146898934e-10 0.002017020247876644" pbc="T T T" -Sr -0.00000000 0.00000000 -0.00000000 -0.00000001 0.00000001 -0.00000001 -Ti 1.97434465 1.97434465 1.97434464 -0.00000003 -0.00000004 -0.00000006 -O -0.00000000 1.97434463 1.97434464 -0.00000016 0.00000004 0.00000009 -O 1.97434464 -0.00000000 1.97434464 0.00000003 -0.00000005 0.00000006 -O 1.97434464 1.97434463 -0.00000000 0.00000008 -0.00000003 -0.00000005 -5 -Lattice="3.906326526891909 -4.23698750024058e-10 1.6939024071975575e-09 -4.2369919238260473e-10 3.906326554704308 -9.959127410345053e-10 1.6939021939733184e-09 -9.959098318792303e-10 3.9063265067416646" Properties=species:S:1:pos:R:3:forces:R:3 energy=-63.092166900634766 free_energy=-63.092166900634766 stress="-0.00732706394046545 3.130631531789163e-09 5.144555892400149e-09 -4.303906120384227e-09 -0.007327072788029909 2.076009142371049e-09 -1.1830489921038634e-09 -5.529911528689979e-10 -0.007327080238610506" pbc="T T T" -Sr -0.00000001 0.00000001 0.00000000 0.00000011 0.00000001 0.00000001 -Ti 1.95316327 1.95316327 1.95316325 -0.00000008 0.00000002 -0.00000002 -O 0.00000000 1.95316328 1.95316325 -0.00000000 -0.00000004 -0.00000002 -O 1.95316327 0.00000000 1.95316326 -0.00000009 0.00000003 -0.00000001 -O 1.95316326 1.95316327 -0.00000000 -0.00000007 0.00000003 0.00000009 -5 -Lattice="3.948689274650175 4.456390635505675e-10 1.0862625858099895e-09 4.456387796682481e-10 3.9486892677390144 1.625891269603903e-09 1.0862623125481486e-09 1.6258920121349897e-09 3.9486892721355193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.84709167480469 free_energy=-39.84709167480469 stress="0.002017042599618435 -6.228057652934993e-11 1.138251159993331e-09 7.683147451587047e-10 0.0020170295611023903 3.744639709424291e-09 4.813748288867714e-10 5.225496146898934e-10 0.002017020247876644" pbc="T T T" -Sr -0.00000000 0.00000000 -0.00000000 -0.00000001 0.00000001 -0.00000001 -Ti 1.97434465 1.97434465 1.97434464 -0.00000003 -0.00000004 -0.00000006 -O -0.00000000 1.97434463 1.97434464 -0.00000016 0.00000004 0.00000009 -O 1.97434464 -0.00000000 1.97434464 0.00000003 -0.00000005 0.00000006 -O 1.97434464 1.97434463 -0.00000000 0.00000008 -0.00000003 -0.00000005 -5 -Lattice="3.906326526891909 -4.23698750024058e-10 1.6939024071975575e-09 -4.2369919238260473e-10 3.906326554704308 -9.959127410345053e-10 1.6939021939733184e-09 -9.959098318792303e-10 3.9063265067416646" Properties=species:S:1:pos:R:3:forces:R:3 energy=-63.092166900634766 free_energy=-63.092166900634766 stress="-0.00732706394046545 3.130631531789163e-09 5.144555892400149e-09 -4.303906120384227e-09 -0.007327072788029909 2.076009142371049e-09 -1.1830489921038634e-09 -5.529911528689979e-10 -0.007327080238610506" pbc="T T T" -Sr -0.00000001 0.00000001 0.00000000 0.00000011 0.00000001 0.00000001 -Ti 1.95316327 1.95316327 1.95316325 -0.00000008 0.00000002 -0.00000002 -O 0.00000000 1.95316328 1.95316325 -0.00000000 -0.00000004 -0.00000002 -O 1.95316327 0.00000000 1.95316326 -0.00000009 0.00000003 -0.00000001 -O 1.95316326 1.95316327 -0.00000000 -0.00000007 0.00000003 0.00000009 -5 -Lattice="3.948689274650175 4.456390635505675e-10 1.0862625858099895e-09 4.456387796682481e-10 3.9486892677390144 1.625891269603903e-09 1.0862623125481486e-09 1.6258920121349897e-09 3.9486892721355193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.84709167480469 free_energy=-39.84709167480469 stress="0.002017042599618435 -6.228057652934993e-11 1.138251159993331e-09 7.683147451587047e-10 0.0020170295611023903 3.744639709424291e-09 4.813748288867714e-10 5.225496146898934e-10 0.002017020247876644" pbc="T T T" -Sr -0.00000000 0.00000000 -0.00000000 -0.00000001 0.00000001 -0.00000001 -Ti 1.97434465 1.97434465 1.97434464 -0.00000003 -0.00000004 -0.00000006 -O -0.00000000 1.97434463 1.97434464 -0.00000016 0.00000004 0.00000009 -O 1.97434464 -0.00000000 1.97434464 0.00000003 -0.00000005 0.00000006 -O 1.97434464 1.97434463 -0.00000000 0.00000008 -0.00000003 -0.00000005 -5 -Lattice="3.906326526891909 -4.23698750024058e-10 1.6939024071975575e-09 -4.2369919238260473e-10 3.906326554704308 -9.959127410345053e-10 1.6939021939733184e-09 -9.959098318792303e-10 3.9063265067416646" Properties=species:S:1:pos:R:3:forces:R:3 energy=-63.092166900634766 free_energy=-63.092166900634766 stress="-0.00732706394046545 3.130631531789163e-09 5.144555892400149e-09 -4.303906120384227e-09 -0.007327072788029909 2.076009142371049e-09 -1.1830489921038634e-09 -5.529911528689979e-10 -0.007327080238610506" pbc="T T T" -Sr -0.00000001 0.00000001 0.00000000 0.00000011 0.00000001 0.00000001 -Ti 1.95316327 1.95316327 1.95316325 -0.00000008 0.00000002 -0.00000002 -O 0.00000000 1.95316328 1.95316325 -0.00000000 -0.00000004 -0.00000002 -O 1.95316327 0.00000000 1.95316326 -0.00000009 0.00000003 -0.00000001 -O 1.95316326 1.95316327 -0.00000000 -0.00000007 0.00000003 0.00000009 -5 -Lattice="3.948689274650175 4.456390635505675e-10 1.0862625858099895e-09 4.456387796682481e-10 3.9486892677390144 1.625891269603903e-09 1.0862623125481486e-09 1.6258920121349897e-09 3.9486892721355193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.84709167480469 free_energy=-39.84709167480469 stress="0.002017042599618435 -6.228057652934993e-11 1.138251159993331e-09 7.683147451587047e-10 0.0020170295611023903 3.744639709424291e-09 4.813748288867714e-10 5.225496146898934e-10 0.002017020247876644" pbc="T T T" -Sr -0.00000000 0.00000000 -0.00000000 -0.00000001 0.00000001 -0.00000001 -Ti 1.97434465 1.97434465 1.97434464 -0.00000003 -0.00000004 -0.00000006 -O -0.00000000 1.97434463 1.97434464 -0.00000016 0.00000004 0.00000009 -O 1.97434464 -0.00000000 1.97434464 0.00000003 -0.00000005 0.00000006 -O 1.97434464 1.97434463 -0.00000000 0.00000008 -0.00000003 -0.00000005 -5 -Lattice="3.906326526891909 -4.23698750024058e-10 1.6939024071975575e-09 -4.2369919238260473e-10 3.906326554704308 -9.959127410345053e-10 1.6939021939733184e-09 -9.959098318792303e-10 3.9063265067416646" Properties=species:S:1:pos:R:3:forces:R:3 energy=-63.092166900634766 free_energy=-63.092166900634766 stress="-0.00732706394046545 3.130631531789163e-09 5.144555892400149e-09 -4.303906120384227e-09 -0.007327072788029909 2.076009142371049e-09 -1.1830489921038634e-09 -5.529911528689979e-10 -0.007327080238610506" pbc="T T T" -Sr -0.00000001 0.00000001 0.00000000 0.00000011 0.00000001 0.00000001 -Ti 1.95316327 1.95316327 1.95316325 -0.00000008 0.00000002 -0.00000002 -O 0.00000000 1.95316328 1.95316325 -0.00000000 -0.00000004 -0.00000002 -O 1.95316327 0.00000000 1.95316326 -0.00000009 0.00000003 -0.00000001 -O 1.95316326 1.95316327 -0.00000000 -0.00000007 0.00000003 0.00000009 diff --git a/tests/conftest.py b/tests/conftest.py index 7def0a6906..27ce940665 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -50,7 +50,7 @@ def clean_dir(debug_mode): shutil.rmtree(new_path) -@pytest.fixture +@pytest.fixture(autouse=True) def tmp_dir(): """Same as clean_dir but is fresh for every test""" diff --git a/tests/forcefields/test_jobs.py b/tests/forcefields/test_jobs.py index df63bf9b66..204a7238b5 100644 --- a/tests/forcefields/test_jobs.py +++ b/tests/forcefields/test_jobs.py @@ -193,7 +193,7 @@ def test_m3gnet_relax_maker(si_structure): @mace_paths -def test_mace_static_maker(si_structure: Structure, clean_dir, model, tmp_dir): +def test_mace_static_maker(si_structure: Structure, model): # generate job # NOTE the test model is not trained on Si, so the energy is not accurate job = ForceFieldStaticMaker( From 2b9f4969b71762ef74ffc7fbde4e28bf52cb4259 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Mon, 11 Aug 2025 11:43:16 -0700 Subject: [PATCH 5/5] docstr --- src/atomate2/ase/md.py | 4 ++-- src/atomate2/forcefields/md.py | 6 ++++-- 2 files changed, 6 insertions(+), 4 deletions(-) diff --git a/src/atomate2/ase/md.py b/src/atomate2/ase/md.py index 899d67cdc5..b981d2f5a3 100644 --- a/src/atomate2/ase/md.py +++ b/src/atomate2/ase/md.py @@ -140,11 +140,11 @@ class AseMDMaker(AseMaker, metaclass=ABCMeta): traj_file : str | Path | None = None If a str or Path, the name of the file to save the MD trajectory to. If None, the trajectory is not written to disk - traj_file_fmt : Literal["ase","pmg","xdatcar", "parquet] + traj_file_fmt : Literal["ase","pmg","xdatcar", "parquet"] The format of the trajectory file to write. If "ase", writes an ASE .Trajectory. If "pmg", writes a Pymatgen .Trajectory. - If "xdatcar, writes a VASP-style XDATCAR + If "xdatcar", writes a VASP-style XDATCAR If "parquet", uses emmet.core's Trajectory object to write a high-efficiency parquet format file containing the trajectory. traj_interval : int diff --git a/src/atomate2/forcefields/md.py b/src/atomate2/forcefields/md.py index c46330cd52..dd05ee7d5e 100644 --- a/src/atomate2/forcefields/md.py +++ b/src/atomate2/forcefields/md.py @@ -89,11 +89,13 @@ class ForceFieldMDMaker(AseMDMaker): traj_file : str | Path | None = None If a str or Path, the name of the file to save the MD trajectory to. If None, the trajectory is not written to disk - traj_file_fmt : Literal["ase","pmg","xdatcar"] + traj_file_fmt : Literal["ase","pmg","xdatcar","parquet"] The format of the trajectory file to write. If "ase", writes an ASE .Trajectory. If "pmg", writes a Pymatgen .Trajectory. - If "xdatcar, writes a VASP-style XDATCAR + If "xdatcar", writes a VASP-style XDATCAR. + If "parquet", uses emmet.core's Trajectory object to write a high-efficiency + parquet format file containing the trajectory. traj_interval : int The step interval for saving the trajectories. mb_velocity_seed : int or None