update GPU tests and yml file

Author: mohanchen

.github/workflows/cuda.yml

@@ -37,7 +37,12 @@ jobs:
           cmake --build build -j4
           cmake --install build
 
-      - name: Test
+      - name: Test 11_PW_GPU
         run: |
-          cd tests/integrate
-          bash Autotest.sh -n 2 -f CASES_GPU.txt
+          cd tests/11_PW_GPU
+          bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt
+
+      - name: Test 16_SDFT_GPU
+        run: |
+          cd tests/16_SDFT_GPU
+          bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt

tests/11_PW_GPU/CASES_GPU.txt

@@ -0,0 +1,29 @@
+102_PW_CG_GPU
+102_PW_DA_davidson_GPU
+102_PW_BPCG_GPU
+107_PW_outWfcPw_GPU
+186_PW_KG_100_GPU
+186_PW_SKG_MALL_GPU
+187_PW_SDFT_ALL_GPU
+187_PW_SDFT_MALL_GPU
+187_PW_SDFT_MALL_BPCG_GPU
+187_PW_MD_SDFT_ALL_GPU
+930_NO_BI2SE2CU2O2_GPU
+930_NO_BI2SE2CU2O2_k_GPU
+931_NO_H20_GPU
+932_NO_H2_dzp_GPU
+932_NO_H2_dzp_ns2_GPU
+932_NO_H2_sz_GPU
+932_NO_H2_sz_ns2_GPU
+933_NO_H_dzp_GPU
+933_NO_H_dzp_ns2_GPU
+934_NO_Si2_dzp_GPU
+934_NO_Si2_dzp_neq_GPU
+934_NO_Si2_dzp_neq_ns2_GPU
+934_NO_Si2_dzp_neq_ns2_k_GPU
+934_NO_Si2_dzp_ns2_GPU
+934_NO_Si2_tzdp_GPU
+934_NO_Si2_tzdp_neq_GPU
+934_NO_Si2_tzdp_neq_ns2_GPU
+934_NO_Si2_tzdp_ns2_GPU
+935_NO_Si2_tzdp_ns2_k_GPU

tests/16_SDFT_GPU/CASES_GPU.txt

@@ -0,0 +1,6 @@
+186_PW_KG_100_GPU
+186_PW_SKG_MALL_GPU
+187_PW_MD_SDFT_ALL_GPU
+187_PW_SDFT_ALL_GPU
+187_PW_SDFT_MALL_BPCG_GPU
+187_PW_SDFT_MALL_GPU

tests/integrate/CASES_CPU.txt

@@ -1,326 +0,0 @@
-101_PW_15
-101_PW_15_f
-101_PW_15_LDA
-101_PW_15_LibxcLDA
-101_PW_15_lowz
-101_PW_BLPS
-101_PW_Coulomb
-101_PW_GTH_CF_CS_Si
-101_PW_LPS6
-101_PW_LPS8
-101_PW_UPF100_Al
-101_PW_UPF100_RAPPE_Fe
-101_PW_UPF100_USPP_Fe
-101_PW_UPF201
-101_PW_UPF201_Al
-101_PW_UPF201_BLPS
-101_PW_UPF201_Eu
-101_PW_UPF201_UPF100
-101_PW_UPF201_USPP_Fe
-101_PW_UPF201_USPP_NaCl
-101_PW_UPF201_USPP_NCPP
-101_PW_VWR
-102_PW_DA_davidson
-102_PW_BPCG
-102_PW_BPCG_BP
-102_PW_CG
-102_PW_DS_davsubspace
-102_PW_DS_davsubspace_sca
-102_PW_PINT_RKS
-102_PW_PINT_UKS
-103_PW_15_CF_CS_S1_smallg
-103_PW_15_CF_CS_S2_smallg
-103_PW_15_CS_CF
-103_PW_15_CS_CF_bspline
-103_PW_CF_CS_S1_smallg
-103_PW_CF_CS_S2_smallg
-103_PW_OU_CS_CF
-104_PW_AF_magnetic
-104_PW_FM_magnetic
-104_PW_NC
-105_PW_FD_smearing
-105_PW_FX_smearing
-105_PW_GA_smearing
-105_PW_M2_smearing
-105_PW_MP_smearing
-105_PW_MV_smearing
-106_PW_BD_chargemixing
-106_PW_KK_chargemixing
-106_PW_PK_chargemixing
-106_PW_PL_chargemixing
-106_PW_PU_chargemixing
-107_PW_CHG_mismatch
-107_PW_OBOD_MemSaver
-107_PW_OB_outputbands
-107_PW_OD_outputdos
-107_PW_OK
-107_PW_outWfcPw
-107_PW_outWfcR
-107_PW_W90
-108_PW_RE
-108_PW_RE_MB
-108_PW_RE_MG
-108_PW_RE_NEW
-108_PW_RE_PINT_RKS
-109_PW_CR
-109_PW_CR_fix_a
-109_PW_CR_fix_ab
-109_PW_CR_fix_abc
-109_PW_CR_fix_ac
-109_PW_CR_fix_b
-109_PW_CR_fix_bc
-109_PW_CR_fix_c
-109_PW_CR_moveatoms
-110_PW_SY
-110_PW_SY_symmetry
-110_PW_SY_symmetry_6K
-110_PW_SY_symmetry_LiRh
-111_PW_elec_add
-111_PW_elec_minus
-111_PW_S2_elec_add
-111_PW_S2_elec_minus
-112_PW_dipole
-112_PW_efield
-113_PW_gatefield
-114_PW_BD_15
-115_PW_sol_H2
-115_PW_sol_H2O
-116_PW_scan_Si2
-116_PW_scan_Si2_nspin2
-117_PW_out_pot
-117_PW_out_pot_nscf
-118_PW_CHG_BINARY
-118_PW_WFC_BINARY
-119_PW_out_elf
-120_PW_KP_MD_MSST
-#120_PW_KP_MD_MSST_level2
-120_PW_KP_MD_NPT
-120_PW_KP_MD_NVT
-121_PW_KPAR
-121_PW_kspacing
-127_PW_15_PK_AF
-127_PW_15_PK_AF_wfcinit
-123_PW_zero_atom
-128_PW_zero_ntype
-133_PW_DJ_PK
-135_PW_15_PK
-140_PW_15_SO
-140_PW_15_SO_average
-140_PW_15_SO_wfcinit
-150_PW_15_CR_VDW3
-160_PW_DJ_PK_PU_SO
-170_PW_MD_1O
-170_PW_MD_2O
-180_PW_SDFT_10S_M
-180_PW_SDFT_10S_P
-181_PW_SDFT_5D10S
-182_PW_SDFT_ALL
-183_PW_MD_SDFT_10S
-183_PW_MD_SDFT_5D10S
-183_PW_MD_SDFT_ALL
-184_PW_BNDKPAR_SDFT_ALL
-184_PW_BNDKPAR_SDFT_MALL
-184_PW_BNDPAR_SDFT_10S
-184_PW_BNDPAR_SDFT_5D10S
-184_PW_BPCG_SDFT_5D11S
-184_PW_KPAR_SDFT_ALL
-185_PW_SDFT_10D10S_METHD2
-185_PW_SDFT_10S_METHD2
-186_PW_KG_100
-186_PW_NLKG_100
-186_PW_NSCF_KG_100
-186_PW_SDOS_10D10S
-186_PW_SDOS_MALL
-186_PW_SKG_10D10S
-186_PW_SKG_ALL
-186_PW_SNLKG_10D10S
-190_PW_PBE0
-201_NO_15_f_pseudopots
-201_NO_15_pseudopots
-201_NO_15_pseudopots_kpar
-201_NO_KP_15_CF_CS_Si
-201_NO_KP_DJ_CF_CS_GaAs
-201_NO_KP_DJ_Si
-201_NO_OU_pseudopots
-201_NO_upf201_pseudopots
-201_NO_GTH_CF_CS_Si
-203_NO_bspline
-203_NO_CF_CS_S1_smallg
-203_NO_CF_CS_S2_smallg
-204_NO_KP_AFM
-204_NO_KP_FM
-204_NO_KP_NC
-204_NO_NC
-207_NO_KP_OB
-207_NO_KP_OD
-207_NO_KP_OH_nscf
-207_NO_KP_OH
-207_NO_KP_OH2
-207_NO_KP_OHS_SPIN4
-207_NO_KP_OTdH
-207_NO_KP_OXC
-207_NO_OK
-207_NO_KP_OS
-208_NO_KP_CF_RE
-208_NO_KP_CS_CR
-208_NO_KP_RE_MB
-211_NO_elec_add
-211_NO_elec_minus
-211_NO_S2_elec_add
-211_NO_S2_nupdown0
-211_NO_S2_elec_minus
-212_NO_KP_get_wf
-212_NO_wfc_out
-213_NO_mulliken
-214_NO_mulliken_nscf
-215_NO_sol_H2
-216_NO_scan_Si2
-217_NO_out_pot
-217_NO_out_pot_nscf
-219_NO_out_elf
-220_NO_KP_MD_MSST
-#220_NO_KP_MD_MSST_level2
-220_NO_KP_MD_NVT
-220_NO_KP_MD_wfc_out
-223_NO_zero_atom
-240_NO_KP_15_SO
-240_NO_KP_15_SO_average
-250_NO_KP_CR_VDW2
-250_NO_KP_CR_VDW3
-250_NO_KP_CR_VDW3ABC
-250_NO_KP_CR_VDW3BJ
-260_NO_DJ_PK_PU_FM
-260_NO_DJ_PK_PU_SO
-260_NO_DJ_PK_PU_S1
-260_NO_DJ_PK_PU_AFM_URAMPING
-270_NO_MD_1O
-270_NO_MD_2O
-283_NO_restart
-284_NO_KP_symmetry
-301_NO_GO_15_CF_CS
-301_NO_GO_DJ_Si
-304_NO_GO_AF
-304_NO_GO_AF_atommag
-304_NO_GO_FM
-304_NO_GO_ocp
-307_NO_GO_OH
-307_NO_GO_OXC
-308_NO_GO_CF_RE
-308_NO_GO_CS_CR
-308_NO_GO_RE_MB
-311_NO_GO_elec_minus
-311_NO_GO_S2_elec_minus
-312_NO_GO_wfc_file
-312_NO_GO_get_wf
-312_NO_GO_wfc_get_pchg
-312_NO_GO_wfc_out
-313_NO_GO_mulliken
-314_NO_GO_dm_out
-315_NO_sol_H2O
-316_NO_scan_Si2
-320_NO_GO_MD_MSST
-#320_NO_GO_MD_MSST_level2
-320_NO_GO_MD_NVT
-345_NO_GO_BS
-360_NO_15_GO_PU_AF
-401_NP_KP_sp
-401_NP_KP_spd
-#402_neighbor
-501_NO_GO_S1_HSE
-502_NO_GO_S2_HSE
-503_NO_KP_S4_HSE
-504_NO_GO_S1_HSE_loop0
-505_NO_GO_RE_HSE
-506_NO_KP_MD_HSE
-507_NO_KP_CR_HSE
-508_NO_KP_HSE_symm
-509_NO_KP_HSE_comp
-510_NO_KP_HF
-511_NO_KP_PBE0
-551_NO_GO_LR
-552_NO_GO_LR_PBE
-553_NO_GO_LR_HF
-554_NO_GO_ULR_HF
-555_NO_KP_LR
-601_NO_KP_TDDFT
-601_NO_TDDFT
-601_NO_TDDFT_CH
-601_NO_TDDFT_CO
-601_NO_TDDFT_CO_occ
-601_NO_TDDFT_current
-601_NO_TDDFT_DIR
-601_NO_TDDFT_EDM
-601_NO_TDDFT_ETRS
-601_NO_TDDFT_HEAV
-601_NO_TDDFT_HHG
-601_NO_TDDFT_O3
-601_NO_TDDFT_restart
-601_NO_TDDFT_Taylor
-601_NO_TDDFT_TRAP
-601_NO_TDDFT_TRI
-601_NO_TDDFT_vel_H2
-601_NO_TDDFT_vel_Si
-701_LJ_Anderson
-701_LJ_Berendsen
-701_LJ_FIRE
-701_LJ_Langevin
-701_LJ_MSST
-701_LJ_NHC_NVT
-701_LJ_NPT_aniso_none
-701_LJ_NPT_aniso_xy
-701_LJ_NPT_aniso_xz
-701_LJ_NPT_aniso_yz
-701_LJ_NPT_iso
-701_LJ_NPT_tri
-701_LJ_NVE
-701_LJ_rescale_v
-701_LJ_rescaling
-#702_DP_Al
-703_LJ_RE_rule1
-704_LJ_CR_multi_ele
-705_LJ_single_rule2
-706_LJ_RE_stop
-707_LJ_dry_run
-710_RDMFT_Si2
-801_PW_LT_sc
-802_PW_LT_fcc
-803_PW_LT_bcc
-804_PW_LT_hexagonal
-805_PW_LT_trigonal
-806_PW_LT_st
-807_PW_LT_bct
-808_PW_LT_so
-809_PW_LT_baco
-810_PW_LT_fco
-811_PW_LT_bco
-812_PW_LT_sm
-813_PW_LT_bacm
-814_PW_LT_triclinic
-901_OF_OP_CG1
-901_OF_OP_CG2
-901_OF_OP_TN
-902_OF_KE_TF
-902_OF_KE_TF+
-902_OF_KE_vW
-902_OF_KE_WT
-902_OF_KE_LKT
-902_OF_KE_MPN
-902_OF_KE_CPN5
-903_OF_TF_weight
-903_OF_vW_weight
-903_OF_WT_alphabeta
-903_OF_WT_HOLD
-903_OF_WT_readKernel
-903_OF_WT_RHO0
-904_OF_CO_Energy
-904_OF_CO_Potential
-905_OF_FFT_fullpwdim_1
-905_OF_FFT_fullpwdim_2
-905_OF_FFT_fullpw_off
-906_OF_LibxcPBE
-907_OF_LPS
-919_OF_out_elf
-920_OF_MD_LDA
-920_OF_MD_LibxcPBE
-921_OF_CR_LDA
-922_NO_FeBiTe