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LeMat-Bulk-fixed / scripts

60.8 kB

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1 contributor

History: 4 commits

kazeevn's picture

v4: remove oqmd-2969647 (Cu5Mg8 record with 5 coincident Cu/Mg atom pairs, no OQMD counterpart)

bf8f0b3 verified 26 days ago

README.md

2.07 kB
v3: fill the forces and stress upstream left empty (30,679 MP rows) from MP's S3 task documents; audit forces_source 26 days ago
build_fixed.py

13.5 kB
v3: fill the forces and stress upstream left empty (30,679 MP rows) from MP's S3 task documents; audit forces_source 26 days ago
check_contacts.py

1.48 kB
v2: remove rows only for calculation-level causes; follow MP-merged ids; restore 797 rows; add audit cause column; correct Yb section 26 days ago
decide.py

7.31 kB
v3: fill the forces and stress upstream left empty (30,679 MP rows) from MP's S3 task documents; audit forces_source 26 days ago
dl_aliases.py

2.26 kB
v2: remove rows only for calculation-level causes; follow MP-merged ids; restore 797 rows; add audit cause column; correct Yb section 26 days ago
dl_collections.py

988 Bytes
LeMat-Bulk compatible_pbe with stale Materials Project energies fixed, plus audit table 26 days ago
dl_core.py

792 Bytes
LeMat-Bulk compatible_pbe with stale Materials Project energies fixed, plus audit table 26 days ago
dl_tasks.py

1.35 kB
LeMat-Bulk compatible_pbe with stale Materials Project energies fixed, plus audit table 26 days ago
identify.py

4.22 kB
v2: remove rows only for calculation-level causes; follow MP-merged ids; restore 797 rows; add audit cause column; correct Yb section 26 days ago
join.py

1.55 kB
LeMat-Bulk compatible_pbe with stale Materials Project energies fixed, plus audit table 26 days ago
label_geo.py

1.33 kB
LeMat-Bulk compatible_pbe with stale Materials Project energies fixed, plus audit table 26 days ago
load_meta.py

1.44 kB
LeMat-Bulk compatible_pbe with stale Materials Project energies fixed, plus audit table 26 days ago
mpclient.py

1.29 kB
LeMat-Bulk compatible_pbe with stale Materials Project energies fixed, plus audit table 26 days ago
removal_causes.py

6.12 kB
v4: remove oqmd-2969647 (Cu5Mg8 record with 5 coincident Cu/Mg atom pairs, no OQMD counterpart) 26 days ago
review_rows.py

665 Bytes
v2: remove rows only for calculation-level causes; follow MP-merged ids; restore 797 rows; add audit cause column; correct Yb section 26 days ago
s3_extract.py

6.28 kB
v2: remove rows only for calculation-level causes; follow MP-merged ids; restore 797 rows; add audit cause column; correct Yb section 26 days ago
s3_steps.py

4.12 kB
v3: fill the forces and stress upstream left empty (30,679 MP rows) from MP's S3 task documents; audit forces_source 26 days ago
siblings.py

2.12 kB
v2: remove rows only for calculation-level causes; follow MP-merged ids; restore 797 rows; add audit cause column; correct Yb section 26 days ago
traj_find.py

1.72 kB
v2: remove rows only for calculation-level causes; follow MP-merged ids; restore 797 rows; add audit cause column; correct Yb section 26 days ago
tsutil.py

199 Bytes
LeMat-Bulk compatible_pbe with stale Materials Project energies fixed, plus audit table 26 days ago