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enable passing of allowed_structure_site_structures to get_kinetics a… CI Tests #1042: Commit c4491e9 pushed by mjohnson541
41m 35s new_mace
new_mace
41m 35s
create graph generation CI Tests #1041: Commit 1c7434e pushed by sakim8048
35m 49s preprocessing-update
preprocessing-update
35m 49s
Debug thermo kin CI Tests #1040: Pull request #84 review_requested by tdprice-858
2m 40s debug_thermo_kin
debug_thermo_kin
2m 40s
Debug thermo kin CI Tests #1039: Pull request #84 opened by tdprice-858
2m 42s debug_thermo_kin
debug_thermo_kin
2m 42s
Changed handling of vibrational frequencies and energies to set small… CI Tests #1038: Commit 72d948b pushed by tdprice-858
2m 52s debug_thermo_kin
debug_thermo_kin
2m 52s
for loop index was overwriting the temperature index used to extract … CI Tests #1037: Commit 619c2e5 pushed by tdprice-858
2m 40s debug_thermo_kin
debug_thermo_kin
2m 40s
RMG does not recognize fcc111, just the facet, 111. CI Tests #1036: Commit e7fd167 pushed by tdprice-858
2m 43s debug_thermo_kin
debug_thermo_kin
2m 43s
Correcting indexing for RMG library generation CI Tests #1035: Commit a33c952 pushed by tdprice-858
2m 38s debug_thermo_kin
debug_thermo_kin
2m 38s
Adding heat of formation correction to gas phase enthalpy and entropy… CI Tests #1034: Commit eaa3c8e pushed by tdprice-858
2m 46s debug_thermo_kin
debug_thermo_kin
2m 46s
RMG requires that the first temperature of the NASA polynomial is 298… CI Tests #1033: Commit 0ff6e17 pushed by tdprice-858
2m 39s debug_thermo_kin
debug_thermo_kin
2m 39s
Fix site density calculations CI Tests #1032: Commit bc28f91 pushed by tdprice-858
2m 54s debug_thermo_kin
debug_thermo_kin
2m 54s
fix site density calculation in postprocessing notebook CI Tests #1031: Commit 4dff84f pushed by tdprice-858
45m 30s debug_thermo_kin
debug_thermo_kin
45m 30s
Merge pull request #82 from zadorlab/py39 CI Tests #1030: Commit e8cc2df pushed by tdprice-858
47m 16s debug_thermo_kin
debug_thermo_kin
47m 16s
create functions to generate slabs with and without fireworks. CI Tests #1029: Commit bfeafe8 pushed by sakim8048
33m 53s preprocessing-update
preprocessing-update
33m 53s
fix site density calculation in postprocessing notebook CI Tests #1028: Commit 067369f pushed by mjohnson541
2m 48s new_mace
new_mace
2m 48s
assign machine attribute CI Tests #1027: Commit b10532d pushed by mjohnson541
2m 5s new_mace_aurora
new_mace_aurora
2m 5s
remove polaris references CI Tests #1026: Commit a24d38c pushed by mjohnson541
50m 15s new_mace_aurora
new_mace_aurora
50m 15s
fix missing function header for postprocess CI Tests #1025: Commit 4d09a23 pushed by mjohnson541
50m 58s new_mace_aurora
new_mace_aurora
50m 58s
Merge branch 'aurora' into new_mace_aurora CI Tests #1024: Commit 06d0024 pushed by mjohnson541
6h 0m 11s new_mace_aurora
new_mace_aurora
6h 0m 11s
fix site density calculation in postprocessing notebook CI Tests #1023: Commit ef3d70e pushed by mjohnson541
4m 33s new_mace
new_mace
4m 33s
remove debug CI Tests #1022: Commit 73beb87 pushed by mjohnson541
36m 48s new_mace
new_mace
36m 48s
fix and debug CI Tests #1021: Commit d64242e pushed by mjohnson541
43m 11s new_mace
new_mace
43m 11s
debug CI Tests #1020: Commit 1f9e35d pushed by mjohnson541
36m 49s new_mace
new_mace
36m 49s
fix CI Tests #1019: Commit 12c5cb1 pushed by mjohnson541
45m 5s new_mace
new_mace
45m 5s
Merge pull request #82 from zadorlab/py39 CI Tests #1018: Commit e8cc2df pushed by mjohnson541
49m 11s master
master
49m 11s