From 8357b188932b7bc8e81f9a9bb2ed668b5b814054 Mon Sep 17 00:00:00 2001 From: Shashikant Kumar Date: Mon, 19 Aug 2024 15:23:08 -0400 Subject: [PATCH] Updated tests --- ChangeLog | 2 +- tests/SPARC_testing_script.py | 88 +++++++++---------- .../high_accuracy/FeCl2_cyclix_spin.inpt | 0 .../high_accuracy/FeCl2_cyclix_spin.ion | 0 .../high_accuracy/FeCl2_cyclix_spin.refout | 0 .../high_accuracy/FeCl2_cyclix_spin.refstatic | 0 .../standard/FeCl2_cyclix_spin.inpt | 0 .../standard/FeCl2_cyclix_spin.ion | 0 .../standard/FeCl2_cyclix_spin.refout | 0 .../standard/FeCl2_cyclix_spin.refstatic | 0 .../high_accuracy/HfSe2_cyclix.inpt | 0 .../high_accuracy/HfSe2_cyclix.ion | 0 .../high_accuracy/HfSe2_cyclix.refout | 0 .../high_accuracy/HfSe2_cyclix.refstatic | 0 .../HfSe2_cyclix/standard/HfSe2_cyclix.inpt | 0 .../HfSe2_cyclix/standard/HfSe2_cyclix.ion | 0 .../HfSe2_cyclix/standard/HfSe2_cyclix.refout | 0 .../standard/HfSe2_cyclix.refstatic | 0 .../MoS2_cyclix_SOC/Mo_fr.psp8 | 0 .../MoS2_cyclix_SOC/S_fr.psp8 | 0 .../high_accuracy/MoS2_cyclix_SOC.inpt | 0 .../high_accuracy/MoS2_cyclix_SOC.ion | 0 .../high_accuracy/MoS2_cyclix_SOC.refout | 0 .../high_accuracy/MoS2_cyclix_SOC.refstatic | 0 .../standard/MoS2_cyclix_SOC.inpt | 0 .../standard/MoS2_cyclix_SOC.ion | 0 .../standard/MoS2_cyclix_SOC.refout | 0 .../standard/MoS2_cyclix_SOC.refstatic | 0 .../high_accuracy/NiCl2_cyclix_spin.inpt | 0 .../high_accuracy/NiCl2_cyclix_spin.ion | 0 .../high_accuracy/NiCl2_cyclix_spin.refout | 0 .../high_accuracy/NiCl2_cyclix_spin.refstatic | 0 .../standard/NiCl2_cyclix_spin.inpt | 0 .../standard/NiCl2_cyclix_spin.ion | 0 .../standard/NiCl2_cyclix_spin.refout | 0 .../standard/NiCl2_cyclix_spin.refstatic | 0 .../WS2_cyclix_SOC/S_fr.psp8 | 0 .../WS2_cyclix_SOC/W_fr.psp8 | 0 .../high_accuracy/WS2_cyclix_SOC.inpt | 0 .../high_accuracy/WS2_cyclix_SOC.ion | 0 .../high_accuracy/WS2_cyclix_SOC.refout | 0 .../high_accuracy/WS2_cyclix_SOC.refstatic | 0 .../standard/WS2_cyclix_SOC.inpt | 0 .../standard/WS2_cyclix_SOC.ion | 0 .../standard/WS2_cyclix_SOC.refout | 0 .../standard/WS2_cyclix_SOC.refstatic | 0 .../high_accuracy/WSe2_cyclix.inpt | 0 .../WSe2_cyclix/high_accuracy/WSe2_cyclix.ion | 0 .../high_accuracy/WSe2_cyclix.refout | 0 .../high_accuracy/WSe2_cyclix.refstatic | 0 .../WSe2_cyclix/standard/WSe2_cyclix.inpt | 0 .../WSe2_cyclix/standard/WSe2_cyclix.ion | 0 .../WSe2_cyclix/standard/WSe2_cyclix.refout | 0 .../standard/WSe2_cyclix.refstatic | 0 .../highT_Al/high_accuracy/highT_Al.inpt | 0 .../highT_Al/high_accuracy/highT_Al.ion | 0 .../highT_Al/high_accuracy/highT_Al.refout | 0 .../highT_Al/high_accuracy/highT_Al.refstatic | 0 .../highT_Al/standard/highT_Al.inpt | 0 .../highT_Al/standard/highT_Al.ion | 0 .../highT_Al/standard/highT_Al.refout | 0 .../highT_Al/standard/highT_Al.refstatic | 0 .../high_accuracy/highT_B4C_MD.inpt | 0 .../high_accuracy/highT_B4C_MD.ion | 0 .../high_accuracy/highT_B4C_MD.refaimd | 0 .../high_accuracy/highT_B4C_MD.refout | 0 .../highT_B4C_MD/high_accuracy/log | 0 .../highT_B4C_MD/high_accuracy/refoutput | 0 .../highT_B4C_MD/high_accuracy/test.sbatch | 0 .../highT_B4C_MD/standard/highT_B4C_MD.inpt | 0 .../highT_B4C_MD/standard/highT_B4C_MD.ion | 0 .../standard/highT_B4C_MD.refaimd | 0 .../highT_B4C_MD/standard/highT_B4C_MD.refout | 0 .../highT_B4C_MD/standard/log | 0 .../highT_B4C_MD/standard/refoutput | 0 .../highT_B4C_MD/standard/test.sbatch | 0 .../highT_BN/high_accuracy/highT_BN.inpt | 0 .../highT_BN/high_accuracy/highT_BN.ion | 0 .../highT_BN/high_accuracy/highT_BN.refout | 0 .../highT_BN/high_accuracy/highT_BN.refstatic | 0 .../highT_BN/high_accuracy/log | 0 .../highT_BN/high_accuracy/refoutput | 0 .../highT_BN/high_accuracy/test.sbatch | 0 .../highT_BN/standard/highT_BN.inpt | 0 .../highT_BN/standard/highT_BN.ion | 0 .../highT_BN/standard/highT_BN.refout | 0 .../highT_BN/standard/highT_BN.refstatic | 0 tests/{_highT => highT}/highT_BN/standard/log | 0 .../highT_BN/standard/refoutput | 0 .../highT_BN/standard/test.sbatch | 0 .../highT_H/high_accuracy/highT_H.inpt | 0 .../highT_H/high_accuracy/highT_H.ion | 0 .../highT_H/high_accuracy/highT_H.refout | 0 .../highT_H/high_accuracy/highT_H.refstatic | 0 .../highT_H/standard/highT_H.inpt | 0 .../highT_H/standard/highT_H.ion | 0 .../highT_H/standard/highT_H.refout | 0 .../highT_H/standard/highT_H.refstatic | 0 .../high_accuracy/highT_MgSiO3_valgrind.inpt | 0 .../high_accuracy/highT_MgSiO3_valgrind.ion | 0 .../highT_MgSiO3_valgrind.refout | 0 .../highT_MgSiO3_valgrind.refstatic | 0 .../standard/highT_MgSiO3_valgrind.inpt | 0 .../standard/highT_MgSiO3_valgrind.ion | 0 .../standard/highT_MgSiO3_valgrind.refout | 0 .../standard/highT_MgSiO3_valgrind.refstatic | 0 .../highT_O8/high_accuracy/highT_O8.inpt | 0 .../highT_O8/high_accuracy/highT_O8.ion | 0 .../highT_O8/high_accuracy/highT_O8.refout | 0 .../highT_O8/high_accuracy/highT_O8.refstatic | 0 .../highT_O8/standard/highT_O8.inpt | 0 .../highT_O8/standard/highT_O8.ion | 0 .../highT_O8/standard/highT_O8.refout | 0 .../highT_O8/standard/highT_O8.refstatic | 0 .../highT_Si8/high_accuracy/highT_Si8.inpt | 0 .../highT_Si8/high_accuracy/highT_Si8.ion | 0 .../highT_Si8/high_accuracy/highT_Si8.refout | 0 .../high_accuracy/highT_Si8.refstatic | 0 .../highT_Si8/standard/highT_Si8.inpt | 0 .../highT_Si8/standard/highT_Si8.ion | 0 .../highT_Si8/standard/highT_Si8.refout | 0 .../highT_Si8/standard/highT_Si8.refstatic | 0 .../high_accuracy/AlSi_NPTNH_mlff.inpt | 0 .../high_accuracy/AlSi_NPTNH_mlff.ion | 0 .../high_accuracy/AlSi_NPTNH_mlff.refaimd | 0 .../high_accuracy/AlSi_NPTNH_mlff.refout | 0 .../AlSi_NPTNH_mlff/hnl_N_8.txt | 0 .../standard/AlSi_NPTNH_mlff.inpt | 0 .../standard/AlSi_NPTNH_mlff.ion | 0 .../standard/AlSi_NPTNH_mlff.refaimd | 0 .../standard/AlSi_NPTNH_mlff.refout | 0 .../high_accuracy/AlSi_mlff_nonorth.inpt | 0 .../high_accuracy/AlSi_mlff_nonorth.ion | 0 .../high_accuracy/AlSi_mlff_nonorth.refaimd | 0 .../high_accuracy/AlSi_mlff_nonorth.refout | 0 .../AlSi_mlff_nonorth/hnl_N_8.txt | 0 .../standard/AlSi_mlff_nonorth.inpt | 0 .../standard/AlSi_mlff_nonorth.ion | 0 .../standard/AlSi_mlff_nonorth.refaimd | 0 .../standard/AlSi_mlff_nonorth.refout | 0 .../high_accuracy/AlSi_mlffflag1.inpt | 0 .../high_accuracy/AlSi_mlffflag1.ion | 0 .../high_accuracy/AlSi_mlffflag1.refaimd | 0 .../high_accuracy/AlSi_mlffflag1.refout | 0 .../AlSi_mlffflag1/hnl_N_8.txt | 0 .../standard/AlSi_mlffflag1.inpt | 0 .../standard/AlSi_mlffflag1.ion | 0 .../standard/AlSi_mlffflag1.refaimd | 0 .../standard/AlSi_mlffflag1.refout | 0 .../high_accuracy/AlSi_mlffflag21.inpt | 0 .../high_accuracy/AlSi_mlffflag21.ion | 0 .../high_accuracy/AlSi_mlffflag21.refaimd | 0 .../high_accuracy/AlSi_mlffflag21.refout | 0 .../high_accuracy/MLFF_RESTART.txt | 0 .../MLFF_data_reference_atoms.txt | 0 .../MLFF_data_reference_structures.txt | 0 .../AlSi_mlffflag21/launch_1.sbatch | 0 .../standard/AlSi_mlffflag21.inpt | 0 .../standard/AlSi_mlffflag21.ion | 0 .../standard/AlSi_mlffflag21.refaimd | 0 .../standard/AlSi_mlffflag21.refout | 0 .../AlSi_mlffflag21/standard/MLFF_RESTART.txt | 0 .../standard/MLFF_data_reference_atoms.txt | 0 .../MLFF_data_reference_structures.txt | 0 .../high_accuracy/AlSi_mlffflag22.inpt | 0 .../high_accuracy/AlSi_mlffflag22.ion | 0 .../high_accuracy/AlSi_mlffflag22.refaimd | 0 .../high_accuracy/AlSi_mlffflag22.refout | 0 .../high_accuracy/MLFF_RESTART.txt | 0 .../MLFF_data_reference_atoms.txt | 0 .../MLFF_data_reference_structures.txt | 0 .../standard/AlSi_mlffflag22.inpt | 0 .../standard/AlSi_mlffflag22.ion | 0 .../standard/AlSi_mlffflag22.refaimd | 0 .../standard/AlSi_mlffflag22.refout | 0 .../AlSi_mlffflag22/standard/MLFF_RESTART.txt | 0 .../standard/MLFF_data_reference_atoms.txt | 0 .../MLFF_data_reference_structures.txt | 0 .../C_sqmlff/C-6-0.63-lda.psp8 | 0 .../C_sqmlff/high_accuracy/C_sqmlff.inpt | 0 .../C_sqmlff/high_accuracy/C_sqmlff.ion | 0 .../C_sqmlff/high_accuracy/C_sqmlff.refaimd | 0 .../C_sqmlff/high_accuracy/C_sqmlff.refout | 0 tests/{_mlff => mlff}/C_sqmlff/hnl_N_8.txt | 0 .../C_sqmlff/standard/C_sqmlff.inpt | 0 .../C_sqmlff/standard/C_sqmlff.ion | 0 .../C_sqmlff/standard/C_sqmlff.refaimd | 0 .../C_sqmlff/standard/C_sqmlff.refout | 0 tests/samplescript_cluster | 8 +- .../C_HSE_aux/high_accuracy/C_HSE_aux.inpt | 0 .../C_HSE_aux/high_accuracy/C_HSE_aux.ion | 0 .../C_HSE_aux/high_accuracy/C_HSE_aux.refout | 0 .../high_accuracy/C_HSE_aux.refstatic | 0 .../C_HSE_aux/standard/C_HSE_aux.inpt | 0 .../C_HSE_aux/standard/C_HSE_aux.ion | 0 .../C_HSE_aux/standard/C_HSE_aux.refout | 0 .../C_HSE_aux/standard/C_HSE_aux.refstatic | 0 .../exx_tests/NaCl_PBE0/Cl_ONCV_PBE-1.2.psp8 | 0 .../exx_tests/NaCl_PBE0/Na_ONCV_PBE-1.2.psp8 | 0 .../NaCl_PBE0/high_accuracy/NaCl_PBE0.inpt | 0 .../NaCl_PBE0/high_accuracy/NaCl_PBE0.ion | 0 .../NaCl_PBE0/high_accuracy/NaCl_PBE0.refout | 0 .../high_accuracy/NaCl_PBE0.refstatic | 0 .../NaCl_PBE0/standard/NaCl_PBE0.inpt | 0 .../NaCl_PBE0/standard/NaCl_PBE0.ion | 0 .../NaCl_PBE0/standard/NaCl_PBE0.refout | 0 .../NaCl_PBE0/standard/NaCl_PBE0.refstatic | 0 .../high_accuracy/O2_spin_HSE.inpt | 0 .../O2_spin_HSE/high_accuracy/O2_spin_HSE.ion | 0 .../high_accuracy/O2_spin_HSE.refout | 0 .../high_accuracy/O2_spin_HSE.refstatic | 0 .../O2_spin_HSE/standard/O2_spin_HSE.inpt | 0 .../O2_spin_HSE/standard/O2_spin_HSE.ion | 0 .../O2_spin_HSE/standard/O2_spin_HSE.refout | 0 .../standard/O2_spin_HSE.refstatic | 0 .../Si2_kpt_PBE0/Si_ONCV_PBE-1.2.psp8 | 0 .../high_accuracy/Si2_kpt_PBE0.inpt | 0 .../high_accuracy/Si2_kpt_PBE0.ion | 0 .../high_accuracy/Si2_kpt_PBE0.refout | 0 .../high_accuracy/Si2_kpt_PBE0.refstatic | 0 .../Si2_kpt_PBE0/standard/Si2_kpt_PBE0.inpt | 0 .../Si2_kpt_PBE0/standard/Si2_kpt_PBE0.ion | 0 .../Si2_kpt_PBE0/standard/Si2_kpt_PBE0.refout | 0 .../standard/Si2_kpt_PBE0.refstatic | 0 .../mgga_tests/BaTiO3_r2scan/Ba_LDA2.psp8 | 0 .../mgga_tests/BaTiO3_r2scan/O_LDA2.psp8 | 0 .../mgga_tests/BaTiO3_r2scan/Ti_LDA2.psp8 | 0 .../high_accuracy/BaTiO3_r2scan.inpt | 0 .../high_accuracy/BaTiO3_r2scan.ion | 0 .../high_accuracy/BaTiO3_r2scan.refout | 0 .../high_accuracy/BaTiO3_r2scan.refstatic | 0 .../BaTiO3_r2scan/standard/BaTiO3_r2scan.inpt | 0 .../BaTiO3_r2scan/standard/BaTiO3_r2scan.ion | 0 .../standard/BaTiO3_r2scan.refout | 0 .../standard/BaTiO3_r2scan.refstatic | 0 .../mgga_tests/BaTiO3_rscan/Ba_LDA2.psp8 | 0 .../mgga_tests/BaTiO3_rscan/O_LDA2.psp8 | 0 .../mgga_tests/BaTiO3_rscan/Ti_LDA2.psp8 | 0 .../high_accuracy/BaTiO3_rscan.inpt | 0 .../high_accuracy/BaTiO3_rscan.ion | 0 .../high_accuracy/BaTiO3_rscan.refout | 0 .../high_accuracy/BaTiO3_rscan.refstatic | 0 .../BaTiO3_rscan/standard/BaTiO3_rscan.inpt | 0 .../BaTiO3_rscan/standard/BaTiO3_rscan.ion | 0 .../BaTiO3_rscan/standard/BaTiO3_rscan.refout | 0 .../standard/BaTiO3_rscan.refstatic | 0 .../mgga_tests/BaTiO3_scan/Ba_LDA2.psp8 | 0 .../mgga_tests/BaTiO3_scan/O_LDA2.psp8 | 0 .../mgga_tests/BaTiO3_scan/Ti_LDA2.psp8 | 0 .../high_accuracy/BaTiO3_scan.inpt | 0 .../BaTiO3_scan/high_accuracy/BaTiO3_scan.ion | 0 .../high_accuracy/BaTiO3_scan.refout | 0 .../high_accuracy/BaTiO3_scan.refstatic | 0 .../BaTiO3_scan/standard/BaTiO3_scan.inpt | 0 .../BaTiO3_scan/standard/BaTiO3_scan.ion | 0 .../BaTiO3_scan/standard/BaTiO3_scan.refout | 0 .../standard/BaTiO3_scan.refstatic | 0 .../Fe2_spin_r2scan_kpt/Fe_LDA.psp8 | 0 .../high_accuracy/Fe2_spin_r2scan_kpt.inpt | 0 .../high_accuracy/Fe2_spin_r2scan_kpt.ion | 0 .../high_accuracy/Fe2_spin_r2scan_kpt.refout | 0 .../Fe2_spin_r2scan_kpt.refstatic | 0 .../standard/Fe2_spin_r2scan_kpt.inpt | 0 .../standard/Fe2_spin_r2scan_kpt.ion | 0 .../standard/Fe2_spin_r2scan_kpt.refout | 0 .../standard/Fe2_spin_r2scan_kpt.refstatic | 0 .../mgga_tests/Fe2_spin_rscan_kpt/Fe_LDA.psp8 | 0 .../high_accuracy/Fe2_spin_rscan_kpt.inpt | 0 .../high_accuracy/Fe2_spin_rscan_kpt.ion | 0 .../high_accuracy/Fe2_spin_rscan_kpt.refout | 0 .../Fe2_spin_rscan_kpt.refstatic | 0 .../standard/Fe2_spin_rscan_kpt.inpt | 0 .../standard/Fe2_spin_rscan_kpt.ion | 0 .../standard/Fe2_spin_rscan_kpt.refout | 0 .../standard/Fe2_spin_rscan_kpt.refstatic | 0 .../Fe2_spin_scan_gamma/Fe_LDA.psp8 | 0 .../high_accuracy/Fe2_spin_scan_gamma.inpt | 0 .../high_accuracy/Fe2_spin_scan_gamma.ion | 0 .../high_accuracy/Fe2_spin_scan_gamma.refout | 0 .../Fe2_spin_scan_gamma.refstatic | 0 .../standard/Fe2_spin_scan_gamma.inpt | 0 .../standard/Fe2_spin_scan_gamma.ion | 0 .../standard/Fe2_spin_scan_gamma.refout | 0 .../standard/Fe2_spin_scan_gamma.refstatic | 0 .../mgga_tests/Fe2_spin_scan_kpt/Fe_LDA.psp8 | 0 .../high_accuracy/Fe2_spin_scan_kpt.inpt | 0 .../high_accuracy/Fe2_spin_scan_kpt.ion | 0 .../high_accuracy/Fe2_spin_scan_kpt.refout | 0 .../high_accuracy/Fe2_spin_scan_kpt.refstatic | 0 .../standard/Fe2_spin_scan_kpt.inpt | 0 .../standard/Fe2_spin_scan_kpt.ion | 0 .../standard/Fe2_spin_scan_kpt.refout | 0 .../standard/Fe2_spin_scan_kpt.refstatic | 0 .../Si4_kpt_r2scan/Si-4-2.4_LDA.psp8 | 0 .../high_accuracy/Si4_kpt_r2scan.inpt | 0 .../high_accuracy/Si4_kpt_r2scan.ion | 0 .../high_accuracy/Si4_kpt_r2scan.refout | 0 .../high_accuracy/Si4_kpt_r2scan.refstatic | 0 .../standard/Si4_kpt_r2scan.inpt | 0 .../standard/Si4_kpt_r2scan.ion | 0 .../standard/Si4_kpt_r2scan.refout | 0 .../standard/Si4_kpt_r2scan.refstatic | 0 .../Si4_kpt_rscan/Si-4-2.4_LDA.psp8 | 0 .../high_accuracy/Si4_kpt_rscan.inpt | 0 .../high_accuracy/Si4_kpt_rscan.ion | 0 .../high_accuracy/Si4_kpt_rscan.refout | 0 .../high_accuracy/Si4_kpt_rscan.refstatic | 0 .../Si4_kpt_rscan/standard/Si4_kpt_rscan.inpt | 0 .../Si4_kpt_rscan/standard/Si4_kpt_rscan.ion | 0 .../standard/Si4_kpt_rscan.refout | 0 .../standard/Si4_kpt_rscan.refstatic | 0 .../mgga_tests/Si4_kpt_scan/Si-4-2.4_LDA.psp8 | 0 .../high_accuracy/Si4_kpt_scan.inpt | 0 .../high_accuracy/Si4_kpt_scan.ion | 0 .../high_accuracy/Si4_kpt_scan.refout | 0 .../high_accuracy/Si4_kpt_scan.refstatic | 0 .../Si4_kpt_scan/standard/Si4_kpt_scan.inpt | 0 .../Si4_kpt_scan/standard/Si4_kpt_scan.ion | 0 .../Si4_kpt_scan/standard/Si4_kpt_scan.refout | 0 .../standard/Si4_kpt_scan.refstatic | 0 .../79_Au_19_2.4_2.5_pbe_n_v1.0.psp8 | 0 .../Au_wire_d3/high_accuracy/Au_wire_d3.inpt | 0 .../Au_wire_d3/high_accuracy/Au_wire_d3.ion | 0 .../high_accuracy/Au_wire_d3.refout | 0 .../high_accuracy/Au_wire_d3.refstatic | 0 .../standard/79_Au_19_2.4_2.5_pbe_n_v1.0.psp8 | 0 .../Au_wire_d3/standard/Au_wire_d3.inpt | 0 .../Au_wire_d3/standard/Au_wire_d3.ion | 0 .../Au_wire_d3/standard/Au_wire_d3.refout | 0 .../Au_wire_d3/standard/Au_wire_d3.refstatic | 0 .../56_Ba_10_2.8_2.8_pbe_n_v1.0.psp8 | 0 .../high_accuracy/BaTiO3_vdWDF1.inpt | 0 .../high_accuracy/BaTiO3_vdWDF1.ion | 0 .../high_accuracy/BaTiO3_vdWDF1.refout | 0 .../high_accuracy/BaTiO3_vdWDF1.refstatic | 0 .../BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.inpt | 0 .../BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.ion | 0 .../standard/BaTiO3_vdWDF1.refout | 0 .../standard/BaTiO3_vdWDF1.refstatic | 0 .../56_Ba_10_2.8_2.8_pbe_n_v1.0.psp8 | 0 .../high_accuracy/BaTiO3_vdWDF2.inpt | 0 .../high_accuracy/BaTiO3_vdWDF2.ion | 0 .../high_accuracy/BaTiO3_vdWDF2.refout | 0 .../high_accuracy/BaTiO3_vdWDF2.refstatic | 0 .../standard/56_Ba_10_2.8_2.8_pbe_n_v1.0.psp8 | 0 .../BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.inpt | 0 .../BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.ion | 0 .../standard/BaTiO3_vdWDF2.refout | 0 .../standard/BaTiO3_vdWDF2.refstatic | 0 .../Fe2_spin_gamma_ortho_vdWDF1.inpt | 0 .../Fe2_spin_gamma_ortho_vdWDF1.ion | 0 .../Fe2_spin_gamma_ortho_vdWDF1.refout | 0 .../Fe2_spin_gamma_ortho_vdWDF1.refstatic | 0 .../standard/Fe2_spin_gamma_ortho_vdWDF1.inpt | 0 .../standard/Fe2_spin_gamma_ortho_vdWDF1.ion | 0 .../Fe2_spin_gamma_ortho_vdWDF1.refout | 0 .../Fe2_spin_gamma_ortho_vdWDF1.refstatic | 0 .../Fe2_spin_kpt_nonOrtho_vdWDF2.inpt | 0 .../Fe2_spin_kpt_nonOrtho_vdWDF2.ion | 0 .../Fe2_spin_kpt_nonOrtho_vdWDF2.refout | 0 .../Fe2_spin_kpt_nonOrtho_vdWDF2.refstatic | 0 .../Fe2_spin_kpt_nonOrtho_vdWDF2.inpt | 0 .../standard/Fe2_spin_kpt_nonOrtho_vdWDF2.ion | 0 .../Fe2_spin_kpt_nonOrtho_vdWDF2.refout | 0 .../Fe2_spin_kpt_nonOrtho_vdWDF2.refstatic | 0 .../high_accuracy/MoS2_surface_d3.inpt | 0 .../high_accuracy/MoS2_surface_d3.ion | 0 .../high_accuracy/MoS2_surface_d3.refout | 0 .../high_accuracy/MoS2_surface_d3.refstatic | 0 .../standard/MoS2_surface_d3.inpt | 0 .../standard/MoS2_surface_d3.ion | 0 .../standard/MoS2_surface_d3.refout | 0 .../standard/MoS2_surface_d3.refstatic | 0 .../high_accuracy/Si4_kpt_vdWDF1.inpt | 0 .../high_accuracy/Si4_kpt_vdWDF1.ion | 0 .../high_accuracy/Si4_kpt_vdWDF1.refout | 0 .../high_accuracy/Si4_kpt_vdWDF1.refstatic | 0 .../standard/Si4_kpt_vdWDF1.inpt | 0 .../standard/Si4_kpt_vdWDF1.ion | 0 .../standard/Si4_kpt_vdWDF1.refout | 0 .../standard/Si4_kpt_vdWDF1.refstatic | 0 .../high_accuracy/Si4_kpt_vdWDF2.inpt | 0 .../high_accuracy/Si4_kpt_vdWDF2.ion | 0 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.../SnO_bulk_d3/high_accuracy/SnO_bulk_d3.ion | 0 .../high_accuracy/SnO_bulk_d3.refout | 0 .../high_accuracy/SnO_bulk_d3.refstatic | 0 .../SnO_bulk_d3/standard/SnO_bulk_d3.inpt | 0 .../SnO_bulk_d3/standard/SnO_bulk_d3.ion | 0 .../SnO_bulk_d3/standard/SnO_bulk_d3.refout | 0 .../standard/SnO_bulk_d3.refstatic | 0 413 files changed, 51 insertions(+), 47 deletions(-) rename tests/{_cyclix => cyclix}/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.inpt (100%) rename tests/{_cyclix => cyclix}/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.ion (100%) rename tests/{_cyclix => cyclix}/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refout (100%) rename tests/{_cyclix => cyclix}/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refstatic (100%) rename tests/{_cyclix => cyclix}/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.inpt (100%) rename tests/{_cyclix => cyclix}/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.ion (100%) rename tests/{_cyclix => 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xc}/vdW_tests/Fe2_spin_kpt_nonOrtho_vdWDF2/standard/Fe2_spin_kpt_nonOrtho_vdWDF2.ion (100%) rename tests/{_xc => xc}/vdW_tests/Fe2_spin_kpt_nonOrtho_vdWDF2/standard/Fe2_spin_kpt_nonOrtho_vdWDF2.refout (100%) rename tests/{_xc => xc}/vdW_tests/Fe2_spin_kpt_nonOrtho_vdWDF2/standard/Fe2_spin_kpt_nonOrtho_vdWDF2.refstatic (100%) rename tests/{_xc => xc}/vdW_tests/MoS2_surface_d3/high_accuracy/MoS2_surface_d3.inpt (100%) rename tests/{_xc => xc}/vdW_tests/MoS2_surface_d3/high_accuracy/MoS2_surface_d3.ion (100%) rename tests/{_xc => xc}/vdW_tests/MoS2_surface_d3/high_accuracy/MoS2_surface_d3.refout (100%) rename tests/{_xc => xc}/vdW_tests/MoS2_surface_d3/high_accuracy/MoS2_surface_d3.refstatic (100%) rename tests/{_xc => xc}/vdW_tests/MoS2_surface_d3/standard/MoS2_surface_d3.inpt (100%) rename tests/{_xc => xc}/vdW_tests/MoS2_surface_d3/standard/MoS2_surface_d3.ion (100%) rename tests/{_xc => xc}/vdW_tests/MoS2_surface_d3/standard/MoS2_surface_d3.refout (100%) rename tests/{_xc => xc}/vdW_tests/MoS2_surface_d3/standard/MoS2_surface_d3.refstatic (100%) rename tests/{_xc => xc}/vdW_tests/Si4_kpt_vdWDF1/high_accuracy/Si4_kpt_vdWDF1.inpt (100%) rename tests/{_xc => xc}/vdW_tests/Si4_kpt_vdWDF1/high_accuracy/Si4_kpt_vdWDF1.ion (100%) rename tests/{_xc => xc}/vdW_tests/Si4_kpt_vdWDF1/high_accuracy/Si4_kpt_vdWDF1.refout (100%) rename tests/{_xc => xc}/vdW_tests/Si4_kpt_vdWDF1/high_accuracy/Si4_kpt_vdWDF1.refstatic (100%) rename tests/{_xc => xc}/vdW_tests/Si4_kpt_vdWDF1/standard/Si4_kpt_vdWDF1.inpt (100%) rename tests/{_xc => xc}/vdW_tests/Si4_kpt_vdWDF1/standard/Si4_kpt_vdWDF1.ion (100%) rename tests/{_xc => xc}/vdW_tests/Si4_kpt_vdWDF1/standard/Si4_kpt_vdWDF1.refout (100%) rename tests/{_xc => xc}/vdW_tests/Si4_kpt_vdWDF1/standard/Si4_kpt_vdWDF1.refstatic (100%) rename tests/{_xc => xc}/vdW_tests/Si4_kpt_vdWDF2/high_accuracy/Si4_kpt_vdWDF2.inpt (100%) rename tests/{_xc => xc}/vdW_tests/Si4_kpt_vdWDF2/high_accuracy/Si4_kpt_vdWDF2.ion (100%) rename tests/{_xc => 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(100%) rename tests/{_xc => xc}/vdW_tests/Si8_atom_geopt_d3/standard/Si8_atom_geopt_d3.ion (100%) rename tests/{_xc => xc}/vdW_tests/Si8_atom_geopt_d3/standard/Si8_atom_geopt_d3.refgeopt (100%) rename tests/{_xc => xc}/vdW_tests/Si8_atom_geopt_d3/standard/Si8_atom_geopt_d3.refout (100%) rename tests/{_xc => xc}/vdW_tests/Si8_cell_geopt_d3/high_accuracy/Si8_cell_geopt_d3.inpt (100%) rename tests/{_xc => xc}/vdW_tests/Si8_cell_geopt_d3/high_accuracy/Si8_cell_geopt_d3.ion (100%) rename tests/{_xc => xc}/vdW_tests/Si8_cell_geopt_d3/high_accuracy/Si8_cell_geopt_d3.refgeopt (100%) rename tests/{_xc => xc}/vdW_tests/Si8_cell_geopt_d3/high_accuracy/Si8_cell_geopt_d3.refout (100%) rename tests/{_xc => xc}/vdW_tests/Si8_cell_geopt_d3/standard/Si8_cell_geopt_d3.inpt (100%) rename tests/{_xc => xc}/vdW_tests/Si8_cell_geopt_d3/standard/Si8_cell_geopt_d3.ion (100%) rename tests/{_xc => xc}/vdW_tests/Si8_cell_geopt_d3/standard/Si8_cell_geopt_d3.refgeopt (100%) rename tests/{_xc => xc}/vdW_tests/Si8_cell_geopt_d3/standard/Si8_cell_geopt_d3.refout (100%) rename tests/{_xc => xc}/vdW_tests/SnO_bulk_d3/high_accuracy/SnO_bulk_d3.inpt (100%) rename tests/{_xc => xc}/vdW_tests/SnO_bulk_d3/high_accuracy/SnO_bulk_d3.ion (100%) rename tests/{_xc => xc}/vdW_tests/SnO_bulk_d3/high_accuracy/SnO_bulk_d3.refout (100%) rename tests/{_xc => xc}/vdW_tests/SnO_bulk_d3/high_accuracy/SnO_bulk_d3.refstatic (100%) rename tests/{_xc => xc}/vdW_tests/SnO_bulk_d3/standard/SnO_bulk_d3.inpt (100%) rename tests/{_xc => xc}/vdW_tests/SnO_bulk_d3/standard/SnO_bulk_d3.ion (100%) rename tests/{_xc => xc}/vdW_tests/SnO_bulk_d3/standard/SnO_bulk_d3.refout (100%) rename tests/{_xc => xc}/vdW_tests/SnO_bulk_d3/standard/SnO_bulk_d3.refstatic (100%) diff --git a/ChangeLog b/ChangeLog index 8350be73..c08a982e 100644 --- a/ChangeLog +++ b/ChangeLog @@ -7,7 +7,7 @@ August 19, 2024 Name: Shashikant Kumar Changes: (doc/, tests/, cyclix/mlff, highT/mlff) -1. Renamed the cyclix_test, mlff_tests, xc_test, highT_tests folder names to _cyclix, _mlff, _xc, _highT +1. Renamed the cyclix_test, mlff_tests, xc_test, highT_tests folder names to cyclix, mlff, xc, highT 2. Renamed the Manual for cyclix, highT and mlff and also updated the citations within the manuals 3. Fixed some python version related bugs in SPARC_testing_script.py diff --git a/tests/SPARC_testing_script.py b/tests/SPARC_testing_script.py index 46f3a97b..ce5dd05a 100644 --- a/tests/SPARC_testing_script.py +++ b/tests/SPARC_testing_script.py @@ -236,47 +236,47 @@ SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('Au_wire_d3') -SYSTEMS["directory"].append("./_xc/vdW_tests/") +SYSTEMS["directory"].append("./xc/vdW_tests/") SYSTEMS["Tags"].append(['wire', 'gga','d3']) SYSTEMS["Tols"].append([tols["E_tol"], 3e-4, tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################ SYSTEMS["systemname"].append('BaTiO3_vdWDF1') -SYSTEMS["directory"].append("./_xc/vdW_tests/") +SYSTEMS["directory"].append("./xc/vdW_tests/") SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'gamma','vdWDF']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('BaTiO3_vdWDF2') -SYSTEMS["directory"].append("./_xc/vdW_tests/") +SYSTEMS["directory"].append("./xc/vdW_tests/") SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'gamma','vdWDF']) SYSTEMS["Tols"].append([tols["E_tol"], 1e-4, tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('C_HSE_aux') -SYSTEMS["directory"].append("./_xc/exx_tests/") +SYSTEMS["directory"].append("./xc/exx_tests/") SYSTEMS["Tags"].append(['bulk', 'HSE','gamma' 'nonorth','smear_fd','potmix']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('Fe2_spin_gamma_ortho_vdWDF1') -SYSTEMS["directory"].append("./_xc/vdW_tests/") +SYSTEMS["directory"].append("./xc/vdW_tests/") SYSTEMS["Tags"].append(['bulk', 'spin', 'gga', 'orth', 'gamma','vdWDF']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('Fe2_spin_kpt_nonOrtho_vdWDF2') -SYSTEMS["directory"].append("./_xc/vdW_tests/") +SYSTEMS["directory"].append("./xc/vdW_tests/") SYSTEMS["Tags"].append(['bulk', 'spin', 'gga', 'nonorth', 'kpt','vdWDF']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('MoS2_surface_d3') -SYSTEMS["directory"].append("./_xc/vdW_tests/") +SYSTEMS["directory"].append("./xc/vdW_tests/") SYSTEMS["Tags"].append(['surface', 'gga','d3','nonorth']) SYSTEMS["Tols"].append([tols["E_tol"], 3e-4, tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################ SYSTEMS["systemname"].append('NaCl_PBE0') -SYSTEMS["directory"].append("./_xc/exx_tests/") +SYSTEMS["directory"].append("./xc/exx_tests/") SYSTEMS["Tags"].append(['bulk', 'PBE0','gamma' 'nonorth','smear_fd']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('O2_spin_HSE') -SYSTEMS["directory"].append("./_xc/exx_tests/") +SYSTEMS["directory"].append("./xc/exx_tests/") SYSTEMS["Tags"].append(['molecule', 'spin', 'HSE', 'denmix', 'kerker', 'orth','smear_gauss']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################ @@ -286,32 +286,32 @@ SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('Si2_kpt_PBE0') -SYSTEMS["directory"].append("./_xc/exx_tests/") +SYSTEMS["directory"].append("./xc/exx_tests/") SYSTEMS["Tags"].append(['bulk', 'PBE0','kpt' 'nonorth','smear_fd']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('Si4_kpt_vdWDF1') -SYSTEMS["directory"].append("./_xc/vdW_tests/") +SYSTEMS["directory"].append("./xc/vdW_tests/") SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'gamma','vdWDF']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('Si4_kpt_vdWDF2') -SYSTEMS["directory"].append("./_xc/vdW_tests/") +SYSTEMS["directory"].append("./xc/vdW_tests/") SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'gamma','vdWDF']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################ SYSTEMS["systemname"].append('Si8_atom_geopt_d3') -SYSTEMS["directory"].append("./_xc/vdW_tests/") +SYSTEMS["directory"].append("./xc/vdW_tests/") SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'denmix', 'kerker', 'relax_atom_lbfgs','gamma','smear_gauss','d3']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################ SYSTEMS["systemname"].append('Si8_cell_geopt_d3') -SYSTEMS["directory"].append("./_xc/vdW_tests/") +SYSTEMS["directory"].append("./xc/vdW_tests/") SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'potmix', 'relax_cell','gamma','smear_fd','d3']) SYSTEMS["Tols"].append([tols["E_tol"], 3e-4, tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################ SYSTEMS["systemname"].append('SnO_bulk_d3') -SYSTEMS["directory"].append("./_xc/vdW_tests/") +SYSTEMS["directory"].append("./xc/vdW_tests/") SYSTEMS["Tags"].append(['bulk', 'gga','d3']) SYSTEMS["Tols"].append([tols["E_tol"], 3e-4, 5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################ @@ -347,117 +347,117 @@ ################################################################################################################ ################################################################################################################ SYSTEMS["systemname"].append('BaTiO3_scan') -SYSTEMS["directory"].append("./_xc/mgga_tests/") +SYSTEMS["directory"].append("./xc/mgga_tests/") SYSTEMS["Tags"].append(['bulk', 'orth', 'gamma','scan']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('BaTiO3_rscan') -SYSTEMS["directory"].append("./_xc/mgga_tests/") +SYSTEMS["directory"].append("./xc/mgga_tests/") SYSTEMS["Tags"].append(['bulk', 'orth', 'gamma','scan','fast']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################ SYSTEMS["systemname"].append('BaTiO3_r2scan') -SYSTEMS["directory"].append("./_xc/mgga_tests/") +SYSTEMS["directory"].append("./xc/mgga_tests/") SYSTEMS["Tags"].append(['bulk', 'orth', 'gamma','scan','fast']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################ SYSTEMS["systemname"].append('Si4_kpt_scan') -SYSTEMS["directory"].append("./_xc/mgga_tests/") +SYSTEMS["directory"].append("./xc/mgga_tests/") SYSTEMS["Tags"].append(['bulk', 'nonorth', 'kpt','scan']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('Si4_kpt_rscan') -SYSTEMS["directory"].append("./_xc/mgga_tests/") +SYSTEMS["directory"].append("./xc/mgga_tests/") SYSTEMS["Tags"].append(['bulk', 'nonorth', 'kpt','scan']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################ SYSTEMS["systemname"].append('Si4_kpt_r2scan') -SYSTEMS["directory"].append("./_xc/mgga_tests/") +SYSTEMS["directory"].append("./xc/mgga_tests/") SYSTEMS["Tags"].append(['bulk', 'nonorth', 'kpt','scan']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################ SYSTEMS["systemname"].append('Fe2_spin_scan_gamma') -SYSTEMS["directory"].append("./_xc/mgga_tests/") +SYSTEMS["directory"].append("./xc/mgga_tests/") SYSTEMS["Tags"].append(['bulk', 'spin', 'nonorth', 'gamma','scan']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('Fe2_spin_scan_kpt') -SYSTEMS["directory"].append("./_xc/mgga_tests/") +SYSTEMS["directory"].append("./xc/mgga_tests/") SYSTEMS["Tags"].append(['bulk', 'spin', 'orth', 'kpt','scan']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('Fe2_spin_rscan_kpt') -SYSTEMS["directory"].append("./_xc/mgga_tests/") +SYSTEMS["directory"].append("./xc/mgga_tests/") SYSTEMS["Tags"].append(['bulk', 'spin', 'orth', 'kpt','scan']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('Fe2_spin_r2scan_kpt') -SYSTEMS["directory"].append("./_xc/mgga_tests/") +SYSTEMS["directory"].append("./xc/mgga_tests/") SYSTEMS["Tags"].append(['bulk', 'spin', 'orth', 'kpt','scan']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('highT_Al') -SYSTEMS["directory"].append("./_highT/") +SYSTEMS["directory"].append("./highT/") SYSTEMS["Tags"].append(['bulk', 'highT', 'orth', 'lda']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('highT_B4C_MD') -SYSTEMS["directory"].append("./_highT/") +SYSTEMS["directory"].append("./highT/") SYSTEMS["Tags"].append(['bulk', 'highT', 'orth', 'lda','md_nvkg']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('highT_BN') -SYSTEMS["directory"].append("./_highT/") +SYSTEMS["directory"].append("./highT/") SYSTEMS["Tags"].append(['bulk', 'highT', 'orth', 'gga']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('highT_H') -SYSTEMS["directory"].append("./_highT/") +SYSTEMS["directory"].append("./highT/") SYSTEMS["Tags"].append(['bulk', 'highT', 'orth', 'lda']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('highT_MgSiO3_valgrind') -SYSTEMS["directory"].append("./_highT/") +SYSTEMS["directory"].append("./highT/") SYSTEMS["Tags"].append(['bulk', 'highT', 'orth', 'lda','memcheck']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('highT_O8') -SYSTEMS["directory"].append("./_highT/") +SYSTEMS["directory"].append("./highT/") SYSTEMS["Tags"].append(['bulk', 'highT', 'orth', 'lda']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('highT_Si8') -SYSTEMS["directory"].append("./_highT/") +SYSTEMS["directory"].append("./highT/") SYSTEMS["Tags"].append(['bulk', 'highT', 'orth', 'lda']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('WSe2_cyclix') -SYSTEMS["directory"].append("./_cyclix/") +SYSTEMS["directory"].append("./cyclix/") SYSTEMS["Tags"].append(['bulk', 'cyclix','kpt','smear_fd']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('HfSe2_cyclix') -SYSTEMS["directory"].append("./_cyclix/") +SYSTEMS["directory"].append("./cyclix/") SYSTEMS["Tags"].append(['bulk', 'cyclix','gamma','smear_fd']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('FeCl2_cyclix_spin') -SYSTEMS["directory"].append("./_cyclix/") +SYSTEMS["directory"].append("./cyclix/") SYSTEMS["Tags"].append(['cyclix','spin']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('NiCl2_cyclix_spin') -SYSTEMS["directory"].append("./_cyclix/") +SYSTEMS["directory"].append("./cyclix/") SYSTEMS["Tags"].append(['cyclix','spin']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('WS2_cyclix_SOC') -SYSTEMS["directory"].append("./_cyclix/") +SYSTEMS["directory"].append("./cyclix/") SYSTEMS["Tags"].append(['cyclix','SOC']) SYSTEMS["Tols"].append([tols["E_tol"], 2e-5, tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('MoS2_cyclix_SOC') -SYSTEMS["directory"].append("./_cyclix/") +SYSTEMS["directory"].append("./cyclix/") SYSTEMS["Tags"].append(['cyclix','SOC']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## @@ -483,32 +483,32 @@ ################################################################################################################## ################################################################################################################## SYSTEMS["systemname"].append('AlSi_mlffflag1') -SYSTEMS["directory"].append("./_mlff/") +SYSTEMS["directory"].append("./mlff/") SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'mlff1', 'md_nvkg']) SYSTEMS["Tols"].append([1e-5, 5e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('AlSi_mlffflag21') -SYSTEMS["directory"].append("./_mlff/") +SYSTEMS["directory"].append("./mlff/") SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'mlff21', 'md_nvkg']) SYSTEMS["Tols"].append([1e-5, 5e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('AlSi_mlffflag22') -SYSTEMS["directory"].append("./_mlff/") +SYSTEMS["directory"].append("./mlff/") SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'mlff22', 'md_nvkg']) SYSTEMS["Tols"].append([5e-5, 5e-4, 1]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('C_sqmlff') -SYSTEMS["directory"].append("./_mlff/") +SYSTEMS["directory"].append("./mlff/") SYSTEMS["Tags"].append(['bulk', 'highT', 'lda', 'orth', 'mlff1', 'md_nvkg']) SYSTEMS["Tols"].append([5e-5, 5e-4, 1]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('AlSi_NPTNH_mlff') -SYSTEMS["directory"].append("./_mlff/") +SYSTEMS["directory"].append("./mlff/") SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'mlff1', 'md_npt']) SYSTEMS["Tols"].append([1e-5, 5e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('AlSi_mlff_nonorth') -SYSTEMS["directory"].append("./_mlff/") +SYSTEMS["directory"].append("./mlff/") SYSTEMS["Tags"].append(['bulk', 'gga', 'nonorth', 'mlff1', 'md_nvkg']) SYSTEMS["Tols"].append([1e-5, 5e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## diff --git a/tests/_cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.inpt b/tests/cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.inpt similarity index 100% rename from tests/_cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.inpt rename to tests/cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.inpt diff --git a/tests/_cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.ion b/tests/cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.ion similarity index 100% rename from tests/_cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.ion rename to tests/cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.ion diff --git a/tests/_cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refout b/tests/cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refout similarity index 100% rename from tests/_cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refout rename to tests/cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refout diff 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similarity index 100% rename from tests/_mlff/AlSi_mlffflag22/standard/MLFF_RESTART.txt rename to tests/mlff/AlSi_mlffflag22/standard/MLFF_RESTART.txt diff --git a/tests/_mlff/AlSi_mlffflag22/standard/MLFF_data_reference_atoms.txt b/tests/mlff/AlSi_mlffflag22/standard/MLFF_data_reference_atoms.txt similarity index 100% rename from tests/_mlff/AlSi_mlffflag22/standard/MLFF_data_reference_atoms.txt rename to tests/mlff/AlSi_mlffflag22/standard/MLFF_data_reference_atoms.txt diff --git a/tests/_mlff/AlSi_mlffflag22/standard/MLFF_data_reference_structures.txt b/tests/mlff/AlSi_mlffflag22/standard/MLFF_data_reference_structures.txt similarity index 100% rename from tests/_mlff/AlSi_mlffflag22/standard/MLFF_data_reference_structures.txt rename to tests/mlff/AlSi_mlffflag22/standard/MLFF_data_reference_structures.txt diff --git a/tests/_mlff/C_sqmlff/C-6-0.63-lda.psp8 b/tests/mlff/C_sqmlff/C-6-0.63-lda.psp8 similarity index 100% rename from tests/_mlff/C_sqmlff/C-6-0.63-lda.psp8 rename to 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tests/mlff/C_sqmlff/standard/C_sqmlff.refaimd diff --git a/tests/_mlff/C_sqmlff/standard/C_sqmlff.refout b/tests/mlff/C_sqmlff/standard/C_sqmlff.refout similarity index 100% rename from tests/_mlff/C_sqmlff/standard/C_sqmlff.refout rename to tests/mlff/C_sqmlff/standard/C_sqmlff.refout diff --git a/tests/samplescript_cluster b/tests/samplescript_cluster index dd4e21ed..c854eab7 100644 --- a/tests/samplescript_cluster +++ b/tests/samplescript_cluster @@ -7,9 +7,13 @@ #SBATCH -t1:00:00 cd $SLURM_SUBMIT_DIR -module reset -module load intel +module purge +module load gcc +module load mvapich2 +module load intel-oneapi-mkl/2023.1.0 + echo $PWD + diff --git a/tests/_xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.inpt b/tests/xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.inpt similarity index 100% rename from tests/_xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.inpt rename to tests/xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.inpt diff --git a/tests/_xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.ion b/tests/xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.ion similarity index 100% rename from tests/_xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.ion rename to tests/xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.ion diff --git a/tests/_xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.refout b/tests/xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.refout similarity index 100% rename from tests/_xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.refout rename to tests/xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.refout diff --git a/tests/_xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.refstatic b/tests/xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.refstatic similarity index 100% rename from tests/_xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.refstatic rename to tests/xc/exx_tests/C_HSE_aux/high_accuracy/C_HSE_aux.refstatic diff --git a/tests/_xc/exx_tests/C_HSE_aux/standard/C_HSE_aux.inpt 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