|
1 | | -siesta_version: "v4.1-rc2" |
2 | | -siesta_minor_version: "v4.1" |
3 | | -siesta_src: siesta-{{ siesta_version }} |
4 | | -siesta_src_archive: "{{ siesta_src }}.tar.gz" |
5 | | -siesta_code_folder: "/tmp" |
6 | | -siesta_prefix: "/usr/local" |
7 | | -siesta_data_folder: "{{ siesta_prefix }}/share/siesta" |
8 | | -siesta_url: "https://gitlab.com/siesta-project/siesta/-/archive/{{ siesta_version }}/{{ siesta_src_archive }}" |
9 | | -siesta_topdir: "{{ siesta_code_folder }}/siesta-{{ siesta_version }}" |
| 1 | +abinit_version: "9.2.1" |
| 2 | +abinit_src: abinit-{{ abinit_version }} |
| 3 | +abinit_src_archive: "{{ abinit_src }}.tar.gz" |
| 4 | +abinit_url: "https://www.abinit.org/sites/default/files/packages/{{ abinit_src_archive }}" |
| 5 | +abinit_code_folder: "/tmp" |
| 6 | +abinit_built_executable: "{{ abinit_code_folder }}/{{ abinit_src }}/build/src/98_main/abinit" |
| 7 | +abinit_prefix: "/usr/local" |
10 | 8 |
|
11 | | -siesta_enable_netcdf: "1" |
12 | | -siesta_enable_ncdf: "1" |
13 | | -siesta_xmlf90_root: "" |
14 | | -siesta_psml_root: "" |
15 | | -siesta_gridxc_root: "" |
16 | | -siesta_libxc_root: "" |
17 | | -siesta_netcdf_incflags: "-I/usr/include" |
18 | | -siesta_netcdf_libs: "-lnetcdff -lnetcdf" |
19 | | -siesta_blacs_libs: "-lblacsF77init-openmpi -lblacsCinit-openmpi -lblacs-openmpi" |
20 | | -siesta_scalapack_libs: "-lscalapack-openmpi {{ siesta_blacs_libs }}" |
21 | | -siesta_lapack_libs: "-llapack -lblas" |
| 9 | +# used for make and runtest -j |
| 10 | +abinit_build_cpus: 2 |
22 | 11 |
|
23 | | -siesta_executables: |
24 | | -- name: siesta |
25 | | - folder: "{{ siesta_prefix }}" |
26 | | - plugin: siesta.siesta |
27 | | -# |
28 | | -# After a recent upgrade, this program is not compatible with the STM plugin :-( |
29 | | -# The version shipped with siesta-4.0.X is still appropriate |
30 | | -# - name: plstm |
31 | | -# folder: "{{ siesta_prefix }}/Util/STM/simple-stm/plstm" |
32 | | -# plugin: siesta.stm |
| 12 | +# See https://docs.abinit.org/INSTALL_Ubuntu/ |
| 13 | +abinit_config_options: |
| 14 | + # mandatory libraries |
| 15 | + # ("yes" means auto-detect or provide a direct path.) |
| 16 | + with_libxc: "yes" |
| 17 | + with_hdf5: "yes" |
| 18 | + with_netcdf: "yes" |
| 19 | + with_netcdf_fortran: "yes" |
| 20 | + # MPI settings |
| 21 | + with_mpi: "yes" |
| 22 | + enable_mpi_io: "yes" |
| 23 | + # linear algebra settings |
| 24 | + with_linalg_flavor: "netlib" |
| 25 | + LINALG_LIBS: "-L/usr/lib/x86_64-linux-gnu -llapack -lblas" |
33 | 26 |
|
34 | | -# Utilities in Util/ |
35 | | -siesta_utils: |
36 | | -- name: denchar |
37 | | - dir: Util/Denchar/Src |
38 | | - description: >- |
39 | | - Charge density and wave-function plotting |
40 | | -- name: g2c_ng |
41 | | - dir: Util/Grid |
42 | | - description: >- |
43 | | - Converter from native grid to Cube format |
44 | | -- name: macroave |
45 | | - dir: Util/Macroave/Src |
46 | | - description: >- |
47 | | - Macroscopic averages processor |
48 | | -- name: mprop |
49 | | - dir: Util/COOP |
50 | | - description: >- |
51 | | - COOP/COHP processor |
52 | | -- name: fat |
53 | | - dir: Util/COOP |
54 | | - description: >- |
55 | | - Fat-bands processor |
56 | | -- name: gnubands |
57 | | - dir: Util/Bands |
58 | | - description: >- |
59 | | - Band-structure plotting |
60 | | -- name: eigfat2plot |
61 | | - dir: Util/Bands |
62 | | - description: >- |
63 | | - Fat-bands plotting |
64 | | -- name: tbtrans |
65 | | - dir: Util/TS/TBtrans |
66 | | - description: >- |
67 | | - Transport post-processor |
68 | | -
|
69 | | -siesta_pps: |
70 | | - # - name: nc-sr-pbe-stringent-0.4 |
71 | | - # folder: nc-sr-pbe-stringent-0.4 |
72 | | - # file: nc-sr-04_pbe_stringent_psml.tgz |
73 | | - # url: http://departments.icmab.es/leem/SIESTA_MATERIAL/tmp_PseudoDojo/ |
74 | | - # home_page: http://www.pseudo-dojo.org/ |
75 | | - # description: >- |
76 | | - # Norm-conserving scalar-relativistic pseudopotentials v0.4 for the PBE |
77 | | - # functional (NC SR ONCVPSP v0.4) from pseudo-dojo.org. |
78 | | - # Accuracy "stringent", format PSML. |
79 | | - # - name: nc-sr-pbe-standard-0.4 |
80 | | - # folder: nc-sr-pbe-standard-0.4 |
81 | | - # file: nc-sr-04_pbe_standard_psml.tgz |
82 | | - # url: http://departments.icmab.es/leem/SIESTA_MATERIAL/tmp_PseudoDojo/ |
83 | | - # home_page: http://www.pseudo-dojo.org/ |
84 | | - # description: >- |
85 | | - # Norm-conserving scalar-relativistic pseudopotentials v0.4 for the PBE |
86 | | - # functional (NC SR ONCVPSP v0.4) from pseudo-dojo.org. |
87 | | - # Accuracy "standard", format PSML. |
88 | | -- name: nc-sr-pbe-standard-0.4 |
89 | | - file: nc-sr-04_pbe_standard-psf.tgz |
90 | | - url: https://icmab.es/leem/SIESTA_MATERIAL/tmp_PseudoDojo |
91 | | - home_page: http://www.pseudo-dojo.org/ |
92 | | - description: >- |
93 | | - Norm-conserving scalar-relativistic pseudopotentials v0.4 for the PBE |
94 | | - functional (NC SR ONCVPSP v0.4) from pseudo-dojo.org. |
95 | | - Accuracy "standard", format PSF. |
96 | | - # - name: nc-fr-pbe-stringent-0.4 |
97 | | - # folder: nc-fr-pbe-stringent-0.4 |
98 | | - # file: nc-fr-04_pbe_stringent_psml.tgz |
99 | | - # url: http://departments.icmab.es/leem/SIESTA_MATERIAL/tmp_PseudoDojo/ |
100 | | - # home_page: http://www.pseudo-dojo.org/ |
101 | | - # description: >- |
102 | | - # Norm-conserving fully-relativistic pseudopotentials v0.4 for the PBE |
103 | | - # functional (NC FR ONCVPSP v0.4) from pseudo-dojo.org. |
104 | | - # Accuracy "stringent", format PSML. |
105 | | - # - name: nc-fr-pbe-standard-0.4 |
106 | | - # folder: nc-fr-pbe-standard-0.4 |
107 | | - # file: nc-fr-04_pbe_standard_psml.tgz |
108 | | - # url: http://departments.icmab.es/leem/SIESTA_MATERIAL/tmp_PseudoDojo/ |
109 | | - # home_page: http://www.pseudo-dojo.org/ |
110 | | - # description: >- |
111 | | - # Norm-conserving fully-relativistic pseudopotentials v0.4 for the PBE |
112 | | - # functional (NC FR ONCVPSP v0.4) FRom pseudo-dojo.org. |
113 | | - # Accuracy "standard", format PSML. |
114 | | -- name: nc-fr-pbe-standard-0.4 |
115 | | - file: nc-fr-04_pbe_standard-psf.tgz |
116 | | - url: https://icmab.es/leem/SIESTA_MATERIAL/tmp_PseudoDojo |
117 | | - home_page: http://www.pseudo-dojo.org/ |
118 | | - description: >- |
119 | | - Norm-conserving fully-relativistic pseudopotentials v0.4 for the PBE |
120 | | - functional (NC FR ONCVPSP v0.4) FRom pseudo-dojo.org. |
121 | | - Accuracy "standard", format PSF. |
122 | | -
|
123 | | -siesta_tests: |
124 | | -- h2o |
125 | | -- mno_ldau |
| 27 | +abinit_tests: |
| 28 | +# - atompaw |
| 29 | +# - bigdft |
| 30 | +# - bigdft_paral |
| 31 | +# - built-in |
| 32 | +- etsf_io |
| 33 | +- fast |
| 34 | +# - gpu |
| 35 | +- libxc[:4] |
| 36 | +- mpiio |
| 37 | +- paral |
| 38 | +# - psml |
| 39 | +# - seq |
| 40 | +# - tutoparal |
| 41 | +# - tutorespfn |
| 42 | +# - tutorial |
| 43 | +# - unitary |
| 44 | +# - v1 |
| 45 | +# - v2 |
| 46 | +# - v3 |
| 47 | +# - v4 |
| 48 | +# - v5 |
| 49 | +# - v6 |
| 50 | +# - v67mbpt |
| 51 | +# - v7 |
| 52 | +# - v8 |
| 53 | +# - v9 |
| 54 | +# - vdwxc |
| 55 | +# - wannier90 |
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