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convert units of correction from J/mol to eV CI Tests #1067: Commit ec21f9a pushed by mjohnson541
33m 7s new_mace_for_delta_covdep
new_mace_for_delta_covdep
33m 7s
fix tree loading CI Tests #1066: Commit 9fb5347 pushed by mjohnson541
43m 18s new_mace_for_delta_covdep
new_mace_for_delta_covdep
43m 18s
fix imports CI Tests #1065: Commit 8eb2933 pushed by mjohnson541
43m 43s new_mace_for_delta_covdep
new_mace_for_delta_covdep
43m 43s
add delta models CI Tests #1064: Commit 59ccba7 pushed by mjohnson541
42m 19s new_mace_for_delta_covdep
new_mace_for_delta_covdep
42m 19s
load SIDT correction trees and feed them in as appropriate CI Tests #1063: Commit d607641 pushed by mjohnson541
38m 0s new_mace_for_delta_covdep
new_mace_for_delta_covdep
38m 0s
split large workflows into independent workflows if possible CI Tests #1062: Commit 5c01772 pushed by mjohnson541
47m 6s new_mace
new_mace
47m 6s
enable running of covdep without TSs CI Tests #1061: Commit 45cda56 pushed by mjohnson541
33m 45s new_mace
new_mace
33m 45s
Handle UnboundLocalError in postprocessing CI Tests #1060: Commit 989dcca pushed by mjohnson541
42m 5s new_mace
new_mace
42m 5s
read energy from nwpw block CI Tests #1059: Commit 96f0676 pushed by sakim8048
25s pynta-pwdft
pynta-pwdft
25s
handle AtomTypeError in TS analysis CI Tests #1058: Commit 40ad211 pushed by mjohnson541
41m 26s new_mace
new_mace
41m 26s
handle KeyError in TS postprocessing CI Tests #1057: Commit cad5392 pushed by mjohnson541
37m 33s new_mace
new_mace
37m 33s
tweak handling CI Tests #1056: Commit f1d51e0 pushed by mjohnson541
44m 31s new_mace
new_mace
44m 31s
handle index error in TS config processing CI Tests #1055: Commit 6dfd708 pushed by mjohnson541
41m 33s new_mace
new_mace
41m 33s
handle IndexError CI Tests #1054: Commit 60ca1f9 pushed by mjohnson541
42m 42s new_mace
new_mace
42m 42s
handle ValueError in validate_TS_ircs CI Tests #1053: Commit 0984c1d pushed by mjohnson541
41m 36s new_mace
new_mace
41m 36s
handle atomtypeerror in getTS CI Tests #1052: Commit d8ead74 pushed by mjohnson541
41m 54s new_mace
new_mace
41m 54s
handle surface-adsorbate splitting errors CI Tests #1051: Commit ae7255e pushed by mjohnson541
38m 58s new_mace
new_mace
38m 58s
splitting debug CI Tests #1050: Commit 2524467 pushed by mjohnson541
34m 12s new_mace
new_mace
34m 12s
fix CI Tests #1049: Commit 6eaa181 pushed by mjohnson541
40m 22s new_mace
new_mace
40m 22s
handle TS failures (missing reactants) CI Tests #1048: Commit 967fbeb pushed by mjohnson541
39m 27s new_mace
new_mace
39m 27s
CI Tests CI Tests #1047: by mjohnson541
43m 9s new_mace
new_mace
43m 9s
CI Tests CI Tests #1046: by mjohnson541
47m 49s new_mace
new_mace
47m 49s
handle thermo failure in GasConfigurations CI Tests #1045: Commit a68e1d4 pushed by mjohnson541
38m 21s new_mace
new_mace
38m 21s
enable reuse of allowed_structure_site_structures in postprocess CI Tests #1044: Commit b43d56a pushed by mjohnson541
41m 21s new_mace
new_mace
41m 21s
handle ValueError as well CI Tests #1043: Commit 3566778 pushed by mjohnson541
32m 23s new_mace
new_mace
32m 23s