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189 files changed
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-31031
lines changed- tests
- AlSi_orthogonal_quick_scf
- high_accuracy
- standard
- AlSi_primitive_quick_relax
- high_accuracy
- standard
- Au_fcc211
- high_accuracy
- standard
- Au_wire_d3
- high_accuracy
- standard
- BN_primitive_quick_md
- high_accuracy
- standard
- BaTiO3_quick
- high_accuracy
- standard
- BaTiO3_scan
- high_accuracy
- standard
- BaTiO3_vdWDF1
- high_accuracy
- standard
- BaTiO3_vdWDF2
- high_accuracy
- standard
- BaTiO3
- high_accuracy
- standard
- C_HSE_aux
- high_accuracy
- standard
- CuSi7
- high_accuracy
- standard
- Fe2_spin_gamma_ortho_vdWDF1
- high_accuracy
- standard
- Fe2_spin_kpt_nonOrtho_vdWDF2
- high_accuracy
- standard
- Fe2_spin_scan_gamma
- high_accuracy
- standard
- Fe2_spin_scan_kpt
- high_accuracy
- standard
- Fe_spin
- high_accuracy
- standard
- H2O_sheet_quick
- high_accuracy
- standard
- H2O_sheet
- high_accuracy_orientation1
- high_accuracy_orientation2
- high_accuracy_orientation3
- standard_orientation1
- standard_orientation2
- standard_orientation3
- H2O_wire_quick
- high_accuracy
- standard
- H2O_wire
- high_accuracy_orientation1
- high_accuracy_orientation2
- high_accuracy_orientation3
- standard_orientation1
- standard_orientation2
- standard_orientation3
- He16_NVE
- high_accuracy
- standard
- LiNbO2_primitive_quick_scf
- high_accuracy
- standard
- MgO
- high_accuracy
- standard
- MoS2_surface_d3
- high_accuracy
- standard
- MoS2
- high_accuracy_orientation1
- high_accuracy_orientation2
- high_accuracy_orientation3
- standard_orientation1
- standard_orientation2
- standard_orientation3
- NaCl_PBE0
- high_accuracy
- standard
- O2_spin_HSE
- high_accuracy
- standard
- O2_spin
- high_accuracy
- standard
- P_triclinic
- high_accuracy
- standard
- PtAu_SOC
- high_accuracy
- standard
- Si2_kpt_PBE0
- high_accuracy
- standard
- Si4_kpt_scan
- high_accuracy
- standard
- Si4_kpt_vdWDF1
- high_accuracy
- standard
- Si4_kpt_vdWDF2
- high_accuracy
- standard
- Si8_atom_geopt_d3
- high_accuracy
- standard
- Si8_atom_geopt
- high_accuracy
- standard
- Si8_cell_geopt_d3
- high_accuracy
- standard
- Si8_kpt
- high_accuracy
- standard
- Si8
- high_accuracy
- standard
- SiC_orthogonal_quick_relax
- high_accuracy
- standard
- SiH4_quick
- high_accuracy
- standard
- SiH4
- high_accuracy
- standard
- Si_cell_geopt
- high_accuracy
- standard
- SnO_bulk_d3
- high_accuracy
- standard
- TiNi_monoclinic
- high_accuracy
- standard
- TiO2_orthogonal_quick_md
- high_accuracy
- standard
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