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schema: '2.0'
stages:
csv-cif-spin-500-data@GaSe:
cmd: echo "Generate GaSe_500 dataset in csv+cif format from VASP output..." &&
python scripts/vasp_to_csv_cif.py --input-vasp "datasets/raw_vasp/high_density_defects/GaSe_spin_500"
--input-structures-list "datasets/POSCARs/GaSe" --POSCARs-in-input-list --output-csv-cif
"datasets/csv_cif/high_density_defects/GaSe_spin_500" --pristine-folder datasets/others/pristine_high_density
--separate-spins
deps:
- path: datasets/POSCARs/GaSe
md5: 81de7a0852048113329d9b7a20ec396b.dir
size: 2297962
nfiles: 502
- path: datasets/others/pristine_high_density
md5: 21dff4f2c1233db5a0bd492fa45f042d.dir
size: 569
nfiles: 2
- path: datasets/raw_vasp/high_density_defects/GaSe_spin_500
md5: e788c7d02a8c5a08948e723878595a10.dir
size: 527285871
nfiles: 7000
- path: scripts/vasp_to_csv_cif.py
md5: 418a3ac216d3a0e1ed71fbc1aaa277e5
size: 8246
outs:
- path: datasets/csv_cif/high_density_defects/GaSe_spin_500
md5: 1cc661ae8f0d4221776edf569e8c8911.dir
size: 311909
nfiles: 5
csv-cif-spin-500-data@InSe:
cmd: echo "Generate InSe_500 dataset in csv+cif format from VASP output..." &&
python scripts/vasp_to_csv_cif.py --input-vasp "datasets/raw_vasp/high_density_defects/InSe_spin_500"
--input-structures-list "datasets/POSCARs/InSe" --POSCARs-in-input-list --output-csv-cif
"datasets/csv_cif/high_density_defects/InSe_spin_500" --pristine-folder datasets/others/pristine_high_density
--separate-spins
deps:
- path: datasets/POSCARs/InSe
md5: ac5bac54260a9774c0590f15fe835a03.dir
size: 2290862
nfiles: 502
- path: datasets/others/pristine_high_density
md5: 21dff4f2c1233db5a0bd492fa45f042d.dir
size: 569
nfiles: 2
- path: datasets/raw_vasp/high_density_defects/InSe_spin_500
md5: 53416fed7e9dda3c4442a9b0ffa090f0.dir
size: 471477275
nfiles: 7000
- path: scripts/vasp_to_csv_cif.py
md5: 418a3ac216d3a0e1ed71fbc1aaa277e5
size: 8246
outs:
- path: datasets/csv_cif/high_density_defects/InSe_spin_500
md5: af0fef4f1da663125f27950eecab55cf.dir
size: 302289
nfiles: 5
processed-high-density-spin@GaSe:
cmd: python scripts/parse_csv_cif.py --input-name=high_density_defects/GaSe_spin_500
--normalize-homo-lumo --fill-missing-band-properties --skip-eos
deps:
- path: datasets/csv_cif/high_density_defects/GaSe_spin_500
md5: d8d130a6b7054fc0938250855184f1c5.dir
size: 311880
nfiles: 5
- path: scripts/parse_csv_cif.py
md5: 288a55d899d9c2bca5be1df78129983e
size: 13003
outs:
- path: datasets/processed/high_density_defects/GaSe_spin_500
md5: 70cdec1e7be418c43c04780b67a5192b.dir
size: 420814
nfiles: 2
csv-cif-spin-500-data@hBN:
cmd: echo "Generate hBN_500 dataset in csv+cif format from VASP output..." &&
python scripts/vasp_to_csv_cif.py --input-vasp "datasets/raw_vasp/high_density_defects/hBN_spin_500"
--input-structures-list "datasets/POSCARs/hBN" --POSCARs-in-input-list --output-csv-cif
"datasets/csv_cif/high_density_defects/hBN_spin_500" --pristine-folder datasets/others/pristine_high_density
--separate-spins
deps:
- path: datasets/POSCARs/hBN
md5: e6fa484d7456798925b84e26bbcdd115.dir
size: 4781835
nfiles: 502
- path: datasets/others/pristine_high_density
md5: 21dff4f2c1233db5a0bd492fa45f042d.dir
size: 569
nfiles: 2
- path: datasets/raw_vasp/high_density_defects/hBN_spin_500
md5: a053ff47a5f8f997ef331cfdc9981697.dir
size: 1101009839
nfiles: 7000
- path: scripts/vasp_to_csv_cif.py
md5: 418a3ac216d3a0e1ed71fbc1aaa277e5
size: 8246
outs:
- path: datasets/csv_cif/high_density_defects/hBN_spin_500
md5: 0513ad874305bc51819edad45b2922b6.dir
size: 211368
nfiles: 5
processed-high-density-spin@hBN:
cmd: python scripts/parse_csv_cif.py --input-name=high_density_defects/hBN_spin_500
--normalize-homo-lumo --fill-missing-band-properties --skip-eos
deps:
- path: datasets/csv_cif/high_density_defects/hBN_spin_500
md5: 74797493d2e42e4e4e799ac8b74a0f0b.dir
size: 211420
nfiles: 5
- path: scripts/parse_csv_cif.py
md5: 288a55d899d9c2bca5be1df78129983e
size: 13003
outs:
- path: datasets/processed/high_density_defects/hBN_spin_500
md5: b065ba4d7d8ac3a7e69211384f98af07.dir
size: 370373
nfiles: 2
processed-high-density-spin@InSe:
cmd: python scripts/parse_csv_cif.py --input-name=high_density_defects/InSe_spin_500
--normalize-homo-lumo --fill-missing-band-properties --skip-eos
deps:
- path: datasets/csv_cif/high_density_defects/InSe_spin_500
md5: ea2ccb789bc06fe93f4d53e289d579ea.dir
size: 302247
nfiles: 5
- path: scripts/parse_csv_cif.py
md5: 288a55d899d9c2bca5be1df78129983e
size: 13003
outs:
- path: datasets/processed/high_density_defects/InSe_spin_500
md5: ac9d366fe9bc0a392298ee5c24b78df6.dir
size: 420542
nfiles: 2
processed-high-density@hBN_spin:
cmd: 'echo "Converting the structures from csv+cif format to the platform-specific
pickle format for high density hBN_spin dataset..." && python scripts/parse_csv_cif.py
--input-name=high_density_defects/hBN_spin_500 --normalize-homo-lumo --fill-missing-band-properties '
deps:
- path: datasets/csv_cif/high_density_defects/hBN_spin_500
md5: 0513ad874305bc51819edad45b2922b6.dir
size: 211368
nfiles: 5
- path: scripts/parse_csv_cif.py
md5: 992564fb74eafa1334be936106cf74aa
size: 7503
outs:
- path: datasets/processed/high_density_defects/hBN_spin_500/data.pickle.gz
md5: fa778bf9c97c7962cbd75d73355281ed
size: 330479
- path: datasets/processed/high_density_defects/hBN_spin_500/targets.csv.gz
md5: 1395b1672afc7cc8ad412fe5ca983604
size: 72986
processed-high-density@GaSe_spin:
cmd: python scripts/parse_csv_cif.py --input-name=high_density_defects/GaSe_spin_500
--normalize-homo-lumo --fill-missing-band-properties
deps:
- path: datasets/csv_cif/high_density_defects/GaSe_spin_500
md5: c6f312abd729b98037a3453302afecf3.dir
size: 311908
nfiles: 5
- path: scripts/parse_csv_cif.py
md5: 170a8f8ad3827e1a871f7d4e5f59a374
size: 13765
outs:
- path: datasets/processed/high_density_defects/GaSe_spin_500/data.pickle.gz
md5: 081deba8f48508023a368a0672c29983
size: 379227
- path: datasets/processed/high_density_defects/GaSe_spin_500/targets.csv.gz
md5: f7459912d799b2ce79c0661775cab4e2
size: 71636
processed-high-density@InSe_spin:
cmd: 'python scripts/parse_csv_cif.py --input-name=high_density_defects/InSe_spin_500
--normalize-homo-lumo --fill-missing-band-properties '
deps:
- path: datasets/csv_cif/high_density_defects/InSe_spin_500
md5: 3f5384684bbd6aa64a765e07c60149fd.dir
size: 302288
nfiles: 5
- path: scripts/parse_csv_cif.py
md5: 35310b0234c429c57e96eeb8fb45aa4a
size: 8004
outs:
- path: datasets/processed/high_density_defects/InSe_spin_500/data.pickle.gz
md5: c2b4cac351a0bbd368ff26fddc5dff79
size: 379469
- path: datasets/processed/high_density_defects/InSe_spin_500/targets.csv.gz
md5: 7f8696e2bf626e8c5feabddf9643e129
size: 70541
csv-cif-no-spin-500-data@MoS2:
cmd: echo "Generate MoS2_500 dataset in csv+cif format from VASP output..." &&
python scripts/vasp_to_csv_cif.py --input-vasp "datasets/raw_vasp/high_density_defects/MoS2_500"
--input-structures-list "datasets/POSCARs/MoS2" --POSCARs-in-input-list --output-csv-cif
"datasets/csv_cif/high_density_defects/MoS2_500" --pristine-folder datasets/others/pristine_high_density
deps:
- path: datasets/POSCARs/MoS2
md5: ea83da07e80eff558c770d2d570fabe6.dir
size: 7118384
nfiles: 503
- path: datasets/others/pristine_high_density
md5: 21dff4f2c1233db5a0bd492fa45f042d.dir
size: 569
nfiles: 2
- path: datasets/raw_vasp/high_density_defects/MoS2_500
md5: 5799e5525fe147e1fa75e8ad1b81cc7e.dir
size: 3811906029
nfiles: 7606
- path: scripts/vasp_to_csv_cif.py
md5: 418a3ac216d3a0e1ed71fbc1aaa277e5
size: 8246
outs:
- path: datasets/csv_cif/high_density_defects/MoS2_500
md5: a34063a6a8062e4c881d6573766f565a.dir
size: 400567
nfiles: 6
processed-high-density@MoS2:
cmd: python scripts/parse_csv_cif.py --input-name=high_density_defects/MoS2_500
--normalize-homo-lumo --fill-missing-band-properties
deps:
- path: datasets/csv_cif/high_density_defects/MoS2_500
md5: 290d73714cd685fbcb691021206d7406.dir
size: 400566
nfiles: 6
- path: scripts/parse_csv_cif.py
md5: 7e6534049d1d278071e52d674b69f308
size: 13782
outs:
- path: datasets/processed/high_density_defects/MoS2_500/data.pickle.gz
md5: 42f60fecddfd54cb4e38fe583ff96202
size: 437770
- path: datasets/processed/high_density_defects/MoS2_500/targets.csv.gz
md5: 93863b890c58c868950717ec669d5023
size: 59547
csv-cif-no-spin-500-data@WSe2:
cmd: echo "Generate WSe2_500 dataset in csv+cif format from VASP output..." &&
python scripts/vasp_to_csv_cif.py --input-vasp "datasets/raw_vasp/high_density_defects/WSe2_500"
--input-structures-list "datasets/POSCARs/WSe2" --POSCARs-in-input-list --output-csv-cif
"datasets/csv_cif/high_density_defects/WSe2_500" --pristine-folder datasets/others/pristine_high_density
deps:
- path: datasets/POSCARs/WSe2
md5: 904803382f861967eb2b7283acde92a3.dir
size: 7119464
nfiles: 503
- path: datasets/others/pristine_high_density
md5: 21dff4f2c1233db5a0bd492fa45f042d.dir
size: 569
nfiles: 2
- path: datasets/raw_vasp/high_density_defects/WSe2_500
md5: e940c7cf208a03312591977cf62bf920.dir
size: 4019678414
nfiles: 7606
- path: scripts/vasp_to_csv_cif.py
md5: 418a3ac216d3a0e1ed71fbc1aaa277e5
size: 8246
outs:
- path: datasets/csv_cif/high_density_defects/WSe2_500
md5: 33037c8d8761a92cb80306af8bde588b.dir
size: 390775
nfiles: 6
processed-high-density@WSe2:
cmd: python scripts/parse_csv_cif.py --input-name=high_density_defects/WSe2_500
--normalize-homo-lumo --fill-missing-band-properties
deps:
- path: datasets/csv_cif/high_density_defects/WSe2_500
md5: 4361e7306690c8f98ffbe24d665b00ec.dir
size: 390774
nfiles: 6
- path: scripts/parse_csv_cif.py
md5: 170a8f8ad3827e1a871f7d4e5f59a374
size: 13765
outs:
- path: datasets/processed/high_density_defects/WSe2_500/data.pickle.gz
md5: 7982978854c9ec0f8d64240a7392b22a
size: 435358
- path: datasets/processed/high_density_defects/WSe2_500/targets.csv.gz
md5: c2f77f5c323c5d6e414741789d34bd5e
size: 55091
csv-cif-spin-500-data@BP:
cmd: echo "Generate BP_500 dataset in csv+cif format from VASP output..." && python
scripts/vasp_to_csv_cif.py --input-vasp "datasets/raw_vasp/high_density_defects/BP_spin_500"
--input-structures-list "datasets/POSCARs/BP" --POSCARs-in-input-list --output-csv-cif
"datasets/csv_cif/high_density_defects/BP_spin_500" --pristine-folder datasets/others/pristine_high_density
--separate-spins
deps:
- path: datasets/POSCARs/BP
md5: 0e3fd0895c52a95c66d7d9820ee12f56.dir
size: 2124251
nfiles: 502
- path: datasets/others/pristine_high_density
md5: 21dff4f2c1233db5a0bd492fa45f042d.dir
size: 569
nfiles: 2
- path: datasets/raw_vasp/high_density_defects/BP_spin_500
md5: b44725fcbf29927f34a3e759b0388b56.dir
size: 888270821
nfiles: 7063
- path: scripts/vasp_to_csv_cif.py
md5: 418a3ac216d3a0e1ed71fbc1aaa277e5
size: 8246
outs:
- path: datasets/csv_cif/high_density_defects/BP_spin_500
md5: 1245805e2be2a837e23c1123c6621d1a.dir
size: 200981
nfiles: 5
processed-high-density@BP_spin:
cmd: 'echo "Converting the structures from csv+cif format to the platform-specific
pickle format for high density BP_spin dataset..." && python scripts/parse_csv_cif.py
--input-name=high_density_defects/BP_spin_500 --normalize-homo-lumo --fill-missing-band-properties '
deps:
- path: datasets/csv_cif/high_density_defects/BP_spin_500
md5: 1245805e2be2a837e23c1123c6621d1a.dir
size: 200981
nfiles: 5
- path: scripts/parse_csv_cif.py
md5: 992564fb74eafa1334be936106cf74aa
size: 7503
outs:
- path: datasets/processed/high_density_defects/BP_spin_500/data.pickle.gz
md5: 3a8b237d1712bc52892f2fa56e24be1b
size: 362618
- path: datasets/processed/high_density_defects/BP_spin_500/targets.csv.gz
md5: 3a8f20a2b5405a214d67947152bcb31b
size: 68317
rolos-high-density:
cmd: ./scripts/pack_for_rolos.sh
deps:
- path: datasets/processed/high_density_defects
md5: 3fed3433a7cfec65e8dceef7344ee823.dir
size: 3372810
nfiles: 19
- path: scripts/pack_for_rolos.sh
md5: 3139fbcd2c6d4ab294836970fcce1002
size: 572
outs:
- path: datasets/others/rolos/2d-materials-point-defects
md5: ec789ae5e51e7aea381631c127103b09.dir
size: 3088532
nfiles: 7
csv-cif-low-density-8x8@WSe2:
cmd: python scripts/separate_csv_cif.py --input-folder datasets/csv_cif/dichalcogenides_x1s6_202109
--output-folder datasets/csv_cif/low_density_defects/WSe2 --base-material WSe2
--supercell-size 8 --additional-columns-csv datasets/others/dichalcogenides8x8_vasp_nus_202110_E1/WSe2.csv.gz
deps:
- path: datasets/csv_cif/dichalcogenides_x1s6_202109
md5: e32b3a049fcccc17848658ff8954e7ca.dir
size: 248080960
nfiles: 24795
- path: datasets/others/dichalcogenides8x8_vasp_nus_202110_E1/WSe2.csv.gz
md5: 6ae29d409e23c0b2dbc192b10da78d31
size: 50328
- path: scripts/separate_csv_cif.py
md5: 6f2016bf83666c20f8971b1b83a3da26
size: 3377
outs:
- path: datasets/csv_cif/low_density_defects/WSe2
md5: e8b0cb21a2a7b29a23eff9f317ce946b.dir
size: 2124613
nfiles: 7
processed-low-density@WSe2:
cmd: python scripts/parse_csv_cif.py --input-name=low_density_defects/WSe2 --fill-missing-band-properties
--normalize-homo-lumo
deps:
- path: datasets/csv_cif/low_density_defects/WSe2
md5: 1ec2db571d69850769ab2fa44eb4548f.dir
size: 2157751
nfiles: 7
- path: scripts/parse_csv_cif.py
md5: d6897c72e6113737b0375dd40e10a4a1
size: 13775
outs:
- path: datasets/processed/low_density_defects/WSe2/data.pickle.gz
md5: eeda3a1d50f9f802b1a731c7157a0ee5
size: 4507262
- path: datasets/processed/low_density_defects/WSe2/targets.csv.gz
md5: bcac3f29701347ed1e4ea8a6bb4191f5
size: 421204
processed-low-density@MoS2:
cmd: python scripts/parse_csv_cif.py --input-name=low_density_defects/MoS2 --fill-missing-band-properties
--normalize-homo-lumo
deps:
- path: datasets/csv_cif/low_density_defects/MoS2
md5: aed2687937cf76f490ff628e4898bde1.dir
size: 2370927
nfiles: 7
- path: scripts/parse_csv_cif.py
md5: d6897c72e6113737b0375dd40e10a4a1
size: 13775
outs:
- path: datasets/processed/low_density_defects/MoS2/data.pickle.gz
md5: d95ecd88de7b4552ea141c39a34b6607
size: 4490973
- path: datasets/processed/low_density_defects/MoS2/targets.csv.gz
md5: bdbdc27c945f3f8da243856e3092c850
size: 443761
rolos-2d-materials-point-defects:
cmd: ./scripts/pack_for_rolos.sh
deps:
- path: datasets/csv_cif/low_density_defects
md5: d93ed122c5a51917cdd48a8ab1fe3372.dir
size: 4528692
nfiles: 15
- path: datasets/processed/low_density_defects
md5: 70cc26ced25bd2dd91e751236f48208a.dir
size: 9863233
nfiles: 5
- path: scripts/pack_for_rolos.sh
md5: 362cc3c356bd3fab2c80998acfa391a5
size: 754
outs:
- path: datasets/others/rolos/2d-materials-point-defects
md5: 1f246bda36229607934af974b222eab9.dir
size: 12995090
nfiles: 55
csv-cif-low-density-8x8@MoS2:
cmd: python scripts/separate_csv_cif.py --input-folder datasets/csv_cif/dichalcogenides_x1s6_202109
--output-folder datasets/csv_cif/low_density_defects/MoS2 --base-material MoS2
--supercell-size 8 --additional-columns-csv datasets/others/dichalcogenides8x8_vasp_nus_202110_E1/MoS2.csv.gz
deps:
- path: datasets/csv_cif/dichalcogenides_x1s6_202109
md5: e32b3a049fcccc17848658ff8954e7ca.dir
size: 248080960
nfiles: 24795
- path: datasets/others/dichalcogenides8x8_vasp_nus_202110_E1/MoS2.csv.gz
md5: 7e021dde5a67c775da635380b1987643
size: 49821
- path: scripts/separate_csv_cif.py
md5: e48bdc8196f221be53c6491519a85242
size: 3390
outs:
- path: datasets/csv_cif/low_density_defects/MoS2
md5: 6ce06f4b1426403d86cf5fdd13f0a297.dir
size: 2355760
nfiles: 7
csv-cif-spin-500-data-occu-tol-investigation@8:
cmd: python scripts/vasp_to_csv_cif.py --input-vasp "datasets/raw_vasp/high_density_defects/BP_spin_500"
--input-structures "datasets/POSCARs/BP" --output-csv-cif "datasets/csv_cif/high_density_defects/BP_spin_500_occu_tol_0.1"
--pristine-folder datasets/others/pristine_high_density --separate-spins --band-occupancy-tolerence
0.1
deps:
- path: datasets/POSCARs/BP
md5: 0e3fd0895c52a95c66d7d9820ee12f56.dir
size: 2124251
nfiles: 502
- path: datasets/others/pristine_high_density
md5: 2d5e8d944914ac80b59959fde18d7fec.dir
size: 568
nfiles: 2
- path: datasets/raw_vasp/high_density_defects/BP_spin_500
md5: b44725fcbf29927f34a3e759b0388b56.dir
size: 888270821
nfiles: 7063
- path: scripts/vasp_to_csv_cif.py
md5: 2b7cca94ab95076f0aaa27aa3d8a794f
size: 6770
outs:
- path: datasets/csv_cif/high_density_defects/BP_spin_500_occu_tol_0.1
md5: 093192f7333082fd9c59b1d4542bac33.dir
size: 201162
nfiles: 5
csv-cif-spin-500-data-occu-tol-investigation@7:
cmd: python scripts/vasp_to_csv_cif.py --input-vasp "datasets/raw_vasp/high_density_defects/InSe_spin_500"
--input-structures "datasets/POSCARs/InSe" --output-csv-cif "datasets/csv_cif/high_density_defects/InSe_spin_500_occu_tol_0.05"
--pristine-folder datasets/others/pristine_high_density --separate-spins --band-occupancy-tolerence
0.05
deps:
- path: datasets/POSCARs/InSe
md5: ac5bac54260a9774c0590f15fe835a03.dir
size: 2290862
nfiles: 502
- path: datasets/others/pristine_high_density
md5: 2d5e8d944914ac80b59959fde18d7fec.dir
size: 568
nfiles: 2
- path: datasets/raw_vasp/high_density_defects/InSe_spin_500
md5: 53416fed7e9dda3c4442a9b0ffa090f0.dir
size: 471477275
nfiles: 7000
- path: scripts/vasp_to_csv_cif.py
md5: 2b7cca94ab95076f0aaa27aa3d8a794f
size: 6770
outs:
- path: datasets/csv_cif/high_density_defects/InSe_spin_500_occu_tol_0.05
md5: 07724133ff36d68faf7fe1062a4769ea.dir
size: 302247
nfiles: 5
csv-cif-spin-500-data-occu-tol-investigation@1:
cmd: python scripts/vasp_to_csv_cif.py --input-vasp "datasets/raw_vasp/high_density_defects/GaSe_spin_500"
--input-structures "datasets/POSCARs/GaSe" --output-csv-cif "datasets/csv_cif/high_density_defects/GaSe_spin_500_occu_tol_1e-08"
--pristine-folder datasets/others/pristine_high_density --separate-spins --band-occupancy-tolerence
1e-08
deps:
- path: datasets/POSCARs/GaSe
md5: 81de7a0852048113329d9b7a20ec396b.dir
size: 2297962
nfiles: 502
- path: datasets/others/pristine_high_density
md5: 2d5e8d944914ac80b59959fde18d7fec.dir
size: 568
nfiles: 2
- path: datasets/raw_vasp/high_density_defects/GaSe_spin_500
md5: e788c7d02a8c5a08948e723878595a10.dir
size: 527285871
nfiles: 7000
- path: scripts/vasp_to_csv_cif.py
md5: 2b7cca94ab95076f0aaa27aa3d8a794f
size: 6770
outs:
- path: datasets/csv_cif/high_density_defects/GaSe_spin_500_occu_tol_1e-08
md5: c4850fa70157216098d17848172cf256.dir
size: 311907
nfiles: 5
csv-cif-spin-500-data-occu-tol-investigation@5:
cmd: python scripts/vasp_to_csv_cif.py --input-vasp "datasets/raw_vasp/high_density_defects/GaSe_spin_500"
--input-structures "datasets/POSCARs/GaSe" --output-csv-cif "datasets/csv_cif/high_density_defects/GaSe_spin_500_occu_tol_0.05"
--pristine-folder datasets/others/pristine_high_density --separate-spins --band-occupancy-tolerence
0.05
deps:
- path: datasets/POSCARs/GaSe
md5: 81de7a0852048113329d9b7a20ec396b.dir
size: 2297962
nfiles: 502
- path: datasets/others/pristine_high_density
md5: 2d5e8d944914ac80b59959fde18d7fec.dir
size: 568
nfiles: 2
- path: datasets/raw_vasp/high_density_defects/GaSe_spin_500
md5: e788c7d02a8c5a08948e723878595a10.dir
size: 527285871
nfiles: 7000
- path: scripts/vasp_to_csv_cif.py
md5: 2b7cca94ab95076f0aaa27aa3d8a794f
size: 6770
outs:
- path: datasets/csv_cif/high_density_defects/GaSe_spin_500_occu_tol_0.05
md5: 275d4bd342819db03bf43795d7e13ee2.dir
size: 311880
nfiles: 5
csv-cif-spin-500-data-occu-tol-investigation@4:
cmd: python scripts/vasp_to_csv_cif.py --input-vasp "datasets/raw_vasp/high_density_defects/BP_spin_500"
--input-structures "datasets/POSCARs/BP" --output-csv-cif "datasets/csv_cif/high_density_defects/BP_spin_500_occu_tol_0.05"
--pristine-folder datasets/others/pristine_high_density --separate-spins --band-occupancy-tolerence
0.05
deps:
- path: datasets/POSCARs/BP
md5: 0e3fd0895c52a95c66d7d9820ee12f56.dir
size: 2124251
nfiles: 502
- path: datasets/others/pristine_high_density
md5: 2d5e8d944914ac80b59959fde18d7fec.dir
size: 568
nfiles: 2
- path: datasets/raw_vasp/high_density_defects/BP_spin_500
md5: b44725fcbf29927f34a3e759b0388b56.dir
size: 888270821
nfiles: 7063
- path: scripts/vasp_to_csv_cif.py
md5: 2b7cca94ab95076f0aaa27aa3d8a794f
size: 6770
outs:
- path: datasets/csv_cif/high_density_defects/BP_spin_500_occu_tol_0.05
md5: e9722688396203c39ce92e2ba9f758e1.dir
size: 201222
nfiles: 5
csv-cif-spin-500-data-occu-tol-investigation@2:
cmd: python scripts/vasp_to_csv_cif.py --input-vasp "datasets/raw_vasp/high_density_defects/hBN_spin_500"
--input-structures "datasets/POSCARs/hBN" --output-csv-cif "datasets/csv_cif/high_density_defects/hBN_spin_500_occu_tol_1e-08"
--pristine-folder datasets/others/pristine_high_density --separate-spins --band-occupancy-tolerence
1e-08
deps:
- path: datasets/POSCARs/hBN
md5: e6fa484d7456798925b84e26bbcdd115.dir
size: 4781835
nfiles: 502
- path: datasets/others/pristine_high_density
md5: 2d5e8d944914ac80b59959fde18d7fec.dir
size: 568
nfiles: 2
- path: datasets/raw_vasp/high_density_defects/hBN_spin_500
md5: a053ff47a5f8f997ef331cfdc9981697.dir
size: 1101009839
nfiles: 7000
- path: scripts/vasp_to_csv_cif.py
md5: 2b7cca94ab95076f0aaa27aa3d8a794f
size: 6770
outs:
- path: datasets/csv_cif/high_density_defects/hBN_spin_500_occu_tol_1e-08
md5: 1419948f3dffb4a6604db887bc700251.dir
size: 211364
nfiles: 5
csv-cif-spin-500-data-occu-tol-investigation@6:
cmd: python scripts/vasp_to_csv_cif.py --input-vasp "datasets/raw_vasp/high_density_defects/hBN_spin_500"
--input-structures "datasets/POSCARs/hBN" --output-csv-cif "datasets/csv_cif/high_density_defects/hBN_spin_500_occu_tol_0.05"
--pristine-folder datasets/others/pristine_high_density --separate-spins --band-occupancy-tolerence
0.05
deps:
- path: datasets/POSCARs/hBN
md5: e6fa484d7456798925b84e26bbcdd115.dir
size: 4781835
nfiles: 502
- path: datasets/others/pristine_high_density
md5: 2d5e8d944914ac80b59959fde18d7fec.dir
size: 568
nfiles: 2
- path: datasets/raw_vasp/high_density_defects/hBN_spin_500
md5: a053ff47a5f8f997ef331cfdc9981697.dir
size: 1101009839
nfiles: 7000
- path: scripts/vasp_to_csv_cif.py
md5: 2b7cca94ab95076f0aaa27aa3d8a794f
size: 6770
outs:
- path: datasets/csv_cif/high_density_defects/hBN_spin_500_occu_tol_0.05
md5: fad0484010b00d782687641edd577d79.dir
size: 211420
nfiles: 5
csv-cif-spin-500-data-occu-tol-investigation@10:
cmd: python scripts/vasp_to_csv_cif.py --input-vasp "datasets/raw_vasp/high_density_defects/hBN_spin_500"
--input-structures "datasets/POSCARs/hBN" --output-csv-cif "datasets/csv_cif/high_density_defects/hBN_spin_500_occu_tol_0.1"
--pristine-folder datasets/others/pristine_high_density --separate-spins --band-occupancy-tolerence
0.1
deps:
- path: datasets/POSCARs/hBN
md5: e6fa484d7456798925b84e26bbcdd115.dir
size: 4781835
nfiles: 502
- path: datasets/others/pristine_high_density
md5: 2d5e8d944914ac80b59959fde18d7fec.dir
size: 568
nfiles: 2
- path: datasets/raw_vasp/high_density_defects/hBN_spin_500
md5: a053ff47a5f8f997ef331cfdc9981697.dir
size: 1101009839
nfiles: 7000
- path: scripts/vasp_to_csv_cif.py
md5: 2b7cca94ab95076f0aaa27aa3d8a794f
size: 6770
outs:
- path: datasets/csv_cif/high_density_defects/hBN_spin_500_occu_tol_0.1
md5: f4553c77c6909c150d6d3ee21c6c9fb6.dir
size: 211445
nfiles: 5
csv-cif-spin-500-data-occu-tol-investigation@9:
cmd: python scripts/vasp_to_csv_cif.py --input-vasp "datasets/raw_vasp/high_density_defects/GaSe_spin_500"
--input-structures "datasets/POSCARs/GaSe" --output-csv-cif "datasets/csv_cif/high_density_defects/GaSe_spin_500_occu_tol_0.1"
--pristine-folder datasets/others/pristine_high_density --separate-spins --band-occupancy-tolerence
0.1
deps:
- path: datasets/POSCARs/GaSe
md5: 81de7a0852048113329d9b7a20ec396b.dir
size: 2297962
nfiles: 502
- path: datasets/others/pristine_high_density
md5: 2d5e8d944914ac80b59959fde18d7fec.dir
size: 568
nfiles: 2
- path: datasets/raw_vasp/high_density_defects/GaSe_spin_500
md5: e788c7d02a8c5a08948e723878595a10.dir
size: 527285871
nfiles: 7000
- path: scripts/vasp_to_csv_cif.py
md5: 2b7cca94ab95076f0aaa27aa3d8a794f
size: 6770
outs:
- path: datasets/csv_cif/high_density_defects/GaSe_spin_500_occu_tol_0.1
md5: 5b910f8dcba31b132abfa35a41182550.dir
size: 311907
nfiles: 5
csv-cif-spin-500-data-occu-tol-investigation@0:
cmd: python scripts/vasp_to_csv_cif.py --input-vasp "datasets/raw_vasp/high_density_defects/BP_spin_500"
--input-structures "datasets/POSCARs/BP" --output-csv-cif "datasets/csv_cif/high_density_defects/BP_spin_500_occu_tol_1e-08"
--pristine-folder datasets/others/pristine_high_density --separate-spins --band-occupancy-tolerence
1e-08
deps:
- path: datasets/POSCARs/BP
md5: 0e3fd0895c52a95c66d7d9820ee12f56.dir
size: 2124251
nfiles: 502
- path: datasets/others/pristine_high_density
md5: 2d5e8d944914ac80b59959fde18d7fec.dir
size: 568
nfiles: 2
- path: datasets/raw_vasp/high_density_defects/BP_spin_500
md5: b44725fcbf29927f34a3e759b0388b56.dir
size: 888270821
nfiles: 7063
- path: scripts/vasp_to_csv_cif.py
md5: 2b7cca94ab95076f0aaa27aa3d8a794f
size: 6770
outs:
- path: datasets/csv_cif/high_density_defects/BP_spin_500_occu_tol_1e-08
md5: 4a0456df66a365ed9c72732e314b815f.dir
size: 200978
nfiles: 5
csv-cif-spin-500-data-occu-tol-investigation@11:
cmd: python scripts/vasp_to_csv_cif.py --input-vasp "datasets/raw_vasp/high_density_defects/InSe_spin_500"
--input-structures "datasets/POSCARs/InSe" --output-csv-cif "datasets/csv_cif/high_density_defects/InSe_spin_500_occu_tol_0.1"
--pristine-folder datasets/others/pristine_high_density --separate-spins --band-occupancy-tolerence
0.1
deps:
- path: datasets/POSCARs/InSe
md5: ac5bac54260a9774c0590f15fe835a03.dir
size: 2290862
nfiles: 502
- path: datasets/others/pristine_high_density
md5: 2d5e8d944914ac80b59959fde18d7fec.dir
size: 568
nfiles: 2
- path: datasets/raw_vasp/high_density_defects/InSe_spin_500
md5: 53416fed7e9dda3c4442a9b0ffa090f0.dir
size: 471477275
nfiles: 7000
- path: scripts/vasp_to_csv_cif.py
md5: 2b7cca94ab95076f0aaa27aa3d8a794f
size: 6770
outs:
- path: datasets/csv_cif/high_density_defects/InSe_spin_500_occu_tol_0.1
md5: afa345564e9d432638e330ab4625d60a.dir
size: 302264
nfiles: 5
csv-cif-spin-500-data-occu-tol-investigation@3:
cmd: python scripts/vasp_to_csv_cif.py --input-vasp "datasets/raw_vasp/high_density_defects/InSe_spin_500"
--input-structures "datasets/POSCARs/InSe" --output-csv-cif "datasets/csv_cif/high_density_defects/InSe_spin_500_occu_tol_1e-08"
--pristine-folder datasets/others/pristine_high_density --separate-spins --band-occupancy-tolerence
1e-08
deps:
- path: datasets/POSCARs/InSe
md5: ac5bac54260a9774c0590f15fe835a03.dir
size: 2290862
nfiles: 502
- path: datasets/others/pristine_high_density
md5: 2d5e8d944914ac80b59959fde18d7fec.dir
size: 568
nfiles: 2
- path: datasets/raw_vasp/high_density_defects/InSe_spin_500
md5: 53416fed7e9dda3c4442a9b0ffa090f0.dir
size: 471477275
nfiles: 7000
- path: scripts/vasp_to_csv_cif.py
md5: 2b7cca94ab95076f0aaa27aa3d8a794f
size: 6770
outs:
- path: datasets/csv_cif/high_density_defects/InSe_spin_500_occu_tol_1e-08
md5: 705dfe5cd86465046ca98f649c5b5c7a.dir
size: 302286
nfiles: 5
csv-cif-low-density-8x8-Innopolis-v1@WSe2:
cmd: python scripts/separate_csv_cif.py --input-folder datasets/csv_cif/dichalcogenides_x1s6_202109
--output-folder datasets/csv_cif/low_density_defects_Innopolis-v1/WSe2 --base-material
WSe2 --supercell-size 8
deps:
- path: datasets/csv_cif/dichalcogenides_x1s6_202109
md5: e32b3a049fcccc17848658ff8954e7ca.dir
size: 248080960
nfiles: 24795
- path: scripts/separate_csv_cif.py
md5: 6f2016bf83666c20f8971b1b83a3da26
size: 3377
outs:
- path: datasets/csv_cif/low_density_defects_Innopolis-v1/WSe2
md5: a76ecf8f106b64d81956b260958f063c.dir
size: 2124328
nfiles: 7
csv-cif-low-density-8x8-Innopolis-v1@MoS2:
cmd: python scripts/separate_csv_cif.py --input-folder datasets/csv_cif/dichalcogenides_x1s6_202109
--output-folder datasets/csv_cif/low_density_defects_Innopolis-v1/MoS2 --base-material
MoS2 --supercell-size 8
deps:
- path: datasets/csv_cif/dichalcogenides_x1s6_202109
md5: e32b3a049fcccc17848658ff8954e7ca.dir
size: 248080960
nfiles: 24795
- path: scripts/separate_csv_cif.py
md5: 6f2016bf83666c20f8971b1b83a3da26
size: 3377
outs:
- path: datasets/csv_cif/low_density_defects_Innopolis-v1/MoS2
md5: 418a939fd948fcf3f79fb0ad65f9b049.dir
size: 2341068
nfiles: 7
tar-index-low-density-8x8@0:
cmd: ratarmount -o modules=subdir,subdir=wse2_8x8_5933 datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/wse2_8x8_5933.tar.gz
datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/WSe2_8x8_5933/ && sleep
5 && ratarmount -u datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/WSe2_8x8_5933/
deps:
- path: datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/wse2_8x8_5933.tar.gz
md5: bc9cec8a2bcc17a0544b3c41b1c87aca
size: 6336068467
outs:
- path: datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/wse2_8x8_5933.tar.gz.index.sqlite
md5: eacbd355ce1ce6b04861bcacf725b2af
size: 69005312
csv-cif-low-density-8x8@0:
cmd: echo "Generate low_density_defects/WSe2 dataset in csv+cif format from VASP
output..." && ratarmount -o modules=subdir,subdir=wse2_8x8_5933 datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/wse2_8x8_5933.tar.gz
datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/WSe2_8x8_5933/ && python
scripts/vasp_to_csv_cif.py --input-vasp "datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/WSe2_8x8_5933"
--input-structures-list datasets/csv_cif/low_density_defects_Innopolis-v1/WSe2
--input-structures-csv-cif datasets/csv_cif/low_density_defects_Innopolis-v1/WSe2
--output-csv-cif "datasets/csv_cif/low_density_defects/WSe2" --pristine-folder
datasets/others/pristine_high_density --vasprun-glob-prefix poscar_??- && sleep
5 && ratarmount -u datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/WSe2_8x8_5933/
deps:
- path: datasets/csv_cif/low_density_defects_Innopolis-v1/WSe2
md5: a76ecf8f106b64d81956b260958f063c.dir
size: 2124328
nfiles: 7
- path: datasets/others/pristine_high_density
md5: 2d5e8d944914ac80b59959fde18d7fec.dir
size: 568
nfiles: 2
- path: datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/wse2_8x8_5933.tar.gz
md5: bc9cec8a2bcc17a0544b3c41b1c87aca
size: 6336068467
- path: datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/wse2_8x8_5933.tar.gz.index.sqlite
md5: eacbd355ce1ce6b04861bcacf725b2af
size: 69005312
- path: scripts/vasp_to_csv_cif.py
md5: 418a3ac216d3a0e1ed71fbc1aaa277e5
size: 8246
outs:
- path: datasets/csv_cif/low_density_defects/WSe2
md5: 1ec2db571d69850769ab2fa44eb4548f.dir
size: 2157751
nfiles: 7
tar-index-low-density-8x8@1:
cmd: ratarmount -o modules=subdir,subdir=mos2_8x8_5933 datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/mos2_8x8_5933.tar.gz
datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/MoS2_8x8_5933/ && sleep
5 && ratarmount -u datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/MoS2_8x8_5933/
deps:
- path: datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/mos2_8x8_5933.tar.gz
md5: 6aaef367d65dd8f58fd687b7693707a6
size: 5185642480
outs:
- path: datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/mos2_8x8_5933.tar.gz.index.sqlite
md5: a45a22188f11b69bed4bd8bb10a2c15e
size: 61038592
csv-cif-low-density-8x8@1:
cmd: ratarmount -o modules=subdir,subdir=mos2_8x8_5933 datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/mos2_8x8_5933.tar.gz
datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/MoS2_8x8_5933/ && python
scripts/vasp_to_csv_cif.py --input-vasp "datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/MoS2_8x8_5933"
--input-structures-list datasets/csv_cif/low_density_defects_Innopolis-v1/MoS2
--input-structures-csv-cif datasets/csv_cif/low_density_defects_Innopolis-v1/MoS2
--output-csv-cif "datasets/csv_cif/low_density_defects/MoS2" --pristine-folder
datasets/others/pristine_high_density --vasprun-glob-prefix poscar_??- && sleep
5 && ratarmount -u datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/MoS2_8x8_5933/
deps:
- path: datasets/csv_cif/low_density_defects_Innopolis-v1/MoS2
md5: 6f59597918a7a9664fcd3e98fce12eff.dir
size: 2341068
nfiles: 7
- path: datasets/others/pristine_high_density
md5: 2d5e8d944914ac80b59959fde18d7fec.dir
size: 568
nfiles: 2
- path: datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/mos2_8x8_5933.tar.gz
md5: 6aaef367d65dd8f58fd687b7693707a6
size: 5185642480
- path: datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/mos2_8x8_5933.tar.gz.index.sqlite
md5: a45a22188f11b69bed4bd8bb10a2c15e
size: 61038592
- path: scripts/vasp_to_csv_cif.py
md5: afe30fb9804d0fe98b516bab29cfd3e0
size: 8203
outs:
- path: datasets/csv_cif/low_density_defects/MoS2
md5: aed2687937cf76f490ff628e4898bde1.dir
size: 2370927
nfiles: 7
csv-cif-low-density-8x8-duplicated-ids@0:
cmd: ratarmount -o modules=subdir,subdir=wse2_8x8_5933 datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/wse2_8x8_5933.tar.gz
datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/WSe2_8x8_5933/ && python
scripts/vasp_to_csv_cif.py --input-vasp "datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/WSe2_8x8_5933"
--input-structures-list datasets/csv_cif/low_density_defects_Innopolis-v1/WSe2
--input-structures-csv-cif datasets/csv_cif/low_density_defects_Innopolis-v1/WSe2
--output-csv-cif "datasets/csv_cif/low_density_defects/WSe2" --pristine-folder
datasets/others/pristine_high_density --vasprun-glob-prefix poscar_??; sleep
5 && ratarmount -u datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/WSe2_8x8_5933/
deps:
- path: datasets/csv_cif/low_density_defects_Innopolis-v1/WSe2
md5: a58baced25750ab6f7ae7e8c80a5a903.dir
size: 2124328
nfiles: 7
- path: datasets/others/pristine_high_density
md5: 2d5e8d944914ac80b59959fde18d7fec.dir
size: 568
nfiles: 2
- path: datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/wse2_8x8_5933.tar.gz
md5: 057b599f16dd349329d23c0a62483d0b
size: 6336157989
- path: datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/wse2_8x8_5933.tar.gz.index.sqlite
md5: 5f6eb19bff77f42aacbf71dec0087e71
size: 69033984
- path: scripts/vasp_to_csv_cif.py
md5: dad5bde61c32038d2dac024dc449f9cf
size: 8353
outs:
- path: datasets/csv_cif/low_density_defects/WSe2
md5: c8930806ad04c2d5bfce86ebf6355595.dir
size: 32
nfiles: 1
csv-cif-low-density-8x8-duplicated-ids@1:
cmd: ratarmount -o modules=subdir,subdir=mos2_8x8_5933 datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/mos2_8x8_5933.tar.gz
datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/MoS2_8x8_5933/ && python
scripts/vasp_to_csv_cif.py --input-vasp "datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/MoS2_8x8_5933"
--input-structures-list datasets/csv_cif/low_density_defects_Innopolis-v1/MoS2
--input-structures-csv-cif datasets/csv_cif/low_density_defects_Innopolis-v1/MoS2
--output-csv-cif "datasets/csv_cif/low_density_defects/MoS2" --pristine-folder
datasets/others/pristine_high_density --vasprun-glob-prefix poscar_??; sleep
5 && ratarmount -u datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/MoS2_8x8_5933/
deps:
- path: datasets/csv_cif/low_density_defects_Innopolis-v1/MoS2
md5: 6f59597918a7a9664fcd3e98fce12eff.dir
size: 2341068
nfiles: 7
- path: datasets/others/pristine_high_density
md5: 2d5e8d944914ac80b59959fde18d7fec.dir
size: 568
nfiles: 2
- path: datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/mos2_8x8_5933.tar.gz
md5: 6aaef367d65dd8f58fd687b7693707a6
size: 5185642480
- path: datasets/raw_vasp/dichalcogenides8x8_vasp_nus_202110/mos2_8x8_5933.tar.gz.index.sqlite
md5: a45a22188f11b69bed4bd8bb10a2c15e
size: 61038592
- path: scripts/vasp_to_csv_cif.py
md5: dad5bde61c32038d2dac024dc449f9cf
size: 8353
outs:
- path: datasets/csv_cif/low_density_defects/MoS2
md5: 2a0811358cc874e9ec786ae8c260d80d.dir
size: 32
nfiles: 1
matminer@high_density_defects/WSe2_500:
cmd: python scripts/compute_matminer_features.py --input-name high_density_defects/WSe2_500
--n-proc=24
deps:
- path: datasets/csv_cif/high_density_defects/WSe2_500
md5: 4361e7306690c8f98ffbe24d665b00ec.dir
size: 390774
nfiles: 6
- path: scripts/compute_matminer_features.py
md5: f4efd9cf88b7c89a724d47046efd23e8
size: 1671
outs:
- path: datasets/processed/high_density_defects/WSe2_500/matminer.csv.gz
md5: 672dad1624c26bdad8f595b8c17c8a0e
size: 1703303
matminer@pilot:
cmd: python scripts/compute_matminer_features.py --input-name pilot --n-proc=24
deps:
- path: datasets/csv_cif/pilot
md5: 244155e13a4dbccd0a5b1336b764c6e9.dir
size: 142919
nfiles: 7
- path: scripts/compute_matminer_features.py
md5: f4efd9cf88b7c89a724d47046efd23e8
size: 1671
outs:
- path: datasets/processed/pilot/matminer.csv.gz
md5: ae14070c03dc678af09362dac27235e9
size: 1095038
processed-pilot:
cmd: 'python scripts/parse_csv_cif.py --input-name=pilot --fill-missing-band-properties '
deps:
- path: datasets/csv_cif/pilot
md5: 244155e13a4dbccd0a5b1336b764c6e9.dir
size: 142919
nfiles: 7
- path: scripts/parse_csv_cif.py
md5: 78a8cfc0fbbc8b3e4d5314ef862be963
size: 7504
outs:
- path: datasets/processed/pilot/data.pickle.gz
md5: 31909a7c4477c5ed6588c4780f112979
size: 148530
- path: datasets/processed/pilot/targets.csv.gz
md5: 76818421a9878685208bd43de1de1d87
size: 10925
matminer@high_density_defects/GaSe_spin_500:
cmd: python scripts/compute_matminer_features.py --input-name high_density_defects/GaSe_spin_500
--n-proc=24
deps:
- path: datasets/csv_cif/high_density_defects/GaSe_spin_500
md5: c6f312abd729b98037a3453302afecf3.dir
size: 311908
nfiles: 5
- path: scripts/compute_matminer_features.py
md5: f4efd9cf88b7c89a724d47046efd23e8
size: 1671
outs:
- path: datasets/processed/high_density_defects/GaSe_spin_500/matminer.csv.gz
md5: 7797253bdd48711b1f6a946d8e0a4e25
size: 1942961
matminer@high_density_defects/BP_spin_500:
cmd: python scripts/compute_matminer_features.py --input-name high_density_defects/BP_spin_500
--n-proc=24
deps:
- path: datasets/csv_cif/high_density_defects/BP_spin_500
md5: a4e333c05b0aca73103df29ed416778f.dir
size: 200980
nfiles: 5
- path: scripts/compute_matminer_features.py
md5: f4efd9cf88b7c89a724d47046efd23e8