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Merge pull request #37 from davidkastner/supercloud CI #117: Commit cef9333 pushed by davidkastner
June 11, 2024 03:49 2m 54s main
main
June 11, 2024 03:49 2m 54s
Updated to work on supercloud CI #116: Pull request #37 opened by davidkastner
June 11, 2024 03:49 1m 39s supercloud
supercloud
June 11, 2024 03:49 1m 39s
Merge pull request #36 from davidkastner/generalize-multiwfn CI #115: Commit 23b9255 pushed by davidkastner
June 10, 2024 19:21 2m 32s main
main
June 10, 2024 19:21 2m 32s
Generalized multifwn to work on different clusters CI #114: Pull request #36 opened by davidkastner
June 10, 2024 19:21 1m 34s generalize-multiwfn
generalize-multiwfn
June 10, 2024 19:21 1m 34s
CI CI #113: Scheduled
June 9, 2024 00:16 2m 25s main
main
June 9, 2024 00:16 2m 25s
Merge pull request #35 from davidkastner/switch-to-config CI #112: Commit 51814f4 pushed by davidkastner
June 7, 2024 20:42 3m 9s main
main
June 7, 2024 20:42 3m 9s
Switching to using a config.yaml CI #111: Pull request #35 opened by davidkastner
June 7, 2024 20:42 1m 29s switch-to-config
switch-to-config
June 7, 2024 20:42 1m 29s
Merge pull request #34 from davidkastner/fixFemolden CI #110: Commit 702bfc9 pushed by mane292
June 6, 2024 20:13 2m 22s main
main
June 6, 2024 20:13 2m 22s
Added fix to ensure that Fe with ECP molden files are in correct format CI #109: Pull request #34 opened by mane292
June 6, 2024 20:13 1m 28s fixFemolden
fixFemolden
June 6, 2024 20:13 1m 28s
Merge pull request #33 from davidkastner/fixEfieldptchgs CI #108: Commit ef9e791 pushed by mane292
June 6, 2024 18:19 2m 17s main
main
June 6, 2024 18:19 2m 17s
Fixed indexing issue with Efield calculation that included partial ch… CI #107: Pull request #33 opened by mane292
June 6, 2024 18:19 1m 27s fixEfieldptchgs
fixEfieldptchgs
June 6, 2024 18:19 1m 27s
CI CI #106: Scheduled
June 2, 2024 00:15 1m 24s main
main
June 2, 2024 00:15 1m 24s
Merge pull request #32 from davidkastner/fix_atomwiseESPptch CI #105: Commit e336255 pushed by mane292
May 29, 2024 15:12 2m 12s main
main
May 29, 2024 15:12 2m 12s
Fixed partial charge function CI #104: Pull request #32 opened by mane292
May 29, 2024 15:12 1m 52s fix_atomwiseESPptch
fix_atomwiseESPptch
May 29, 2024 15:12 1m 52s
Merge pull request #31 from davidkastner/ESPanalysisMultipleAtoms CI #103: Commit 3fe7fc2 pushed by mane292
May 29, 2024 14:51 2m 10s main
main
May 29, 2024 14:51 2m 10s
Added function to just compute partial charges for set of atom Indices CI #102: Pull request #31 opened by mane292
May 29, 2024 14:51 1m 36s ESPanalysisMultipleAtoms
ESPanalysisMultipleAtoms
May 29, 2024 14:51 1m 36s
CI CI #101: Scheduled
May 26, 2024 00:15 1m 29s main
main
May 26, 2024 00:15 1m 29s
CI CI #100: Scheduled
May 19, 2024 00:15 1m 41s main
main
May 19, 2024 00:15 1m 41s
Merge pull request #30 from davidkastner/EfieldcompatwithMM CI #99: Commit 563d5bf pushed by mane292
May 14, 2024 20:25 2m 16s main
main
May 14, 2024 20:25 2m 16s
Efieldcompatwith mm CI #98: Pull request #30 opened by mane292
May 14, 2024 20:25 1m 21s EfieldcompatwithMM
EfieldcompatwithMM
May 14, 2024 20:25 1m 21s
Merge pull request #29 from davidkastner/QMMMpoint CI #97: Commit 1f85efe pushed by mane292
May 14, 2024 14:21 2m 27s main
main
May 14, 2024 14:21 2m 27s
Added ESP compatibility with point charges from MM calculation CI #96: Pull request #29 opened by mane292
May 14, 2024 14:21 1m 34s QMMMpoint
QMMMpoint
May 14, 2024 14:21 1m 34s
CI CI #95: Scheduled
May 12, 2024 00:14 1m 32s main
main
May 12, 2024 00:14 1m 32s
CI CI #94: Scheduled
May 5, 2024 00:14 2m 21s main
main
May 5, 2024 00:14 2m 21s
CI CI #93: Scheduled
April 28, 2024 00:15 6h 0m 15s main
main
April 28, 2024 00:15 6h 0m 15s