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[#332] Added the backend for the tc resize program Testing #1148: Commit e5afb4d pushed by YHordijk
December 9, 2024 10:57 54s elstat-fix
elstat-fix
December 9, 2024 10:57 54s
[#333] Added the PyFrag analysis module Testing #1147: Commit 3043593 pushed by YHordijk
December 9, 2024 10:56 55s elstat-fix
elstat-fix
December 9, 2024 10:56 55s
[#332] Added the new tc resize CLI program Testing #1146: Commit a3b3f2f pushed by YHordijk
December 9, 2024 09:49 49s elstat-fix
elstat-fix
December 9, 2024 09:49 49s
Added the ability to load a calculation directory instead of only xyz… Testing #1145: Commit 063f27b pushed by YHordijk
December 9, 2024 09:45 1m 32s elstat-fix
elstat-fix
December 9, 2024 09:45 1m 32s
[#330] Added the sort_by kwarg to the pathfunc.match function Testing #1144: Commit 231cd1e pushed by YHordijk
December 5, 2024 14:16 1m 57s elstat-fix
elstat-fix
December 5, 2024 14:16 1m 57s
[#330] Added the sort_by kwarg to the pathfunc.match function Testing #1143: Commit 4c7c213 pushed by YHordijk
December 5, 2024 14:15 41s elstat-fix
elstat-fix
December 5, 2024 14:15 41s
Removed unused var Testing #1142: Commit 5d18fbe pushed by YHordijk
November 28, 2024 13:22 1m 37s elstat-fix
elstat-fix
November 28, 2024 13:22 1m 37s
Added the NCI option for Densf calculations Testing #1141: Commit a812ddb pushed by YHordijk
November 28, 2024 12:43 55s elstat-fix
elstat-fix
November 28, 2024 12:43 55s
Fixed an issue where charge and spinpol showed up as empty dicts inst… Testing #1140: Commit 747fe59 pushed by YHordijk
November 21, 2024 12:15 1m 4s elstat-fix
elstat-fix
November 21, 2024 12:15 1m 4s
Added an option to do cpc for adffragmentjob Testing #1139: Commit b4dcfe6 pushed by YHordijk
November 21, 2024 11:09 54s elstat-fix
elstat-fix
November 21, 2024 11:09 54s
Added the frag_occupations method for ADFFragmentJobs Testing #1138: Commit 2454d7d pushed by YHordijk
November 12, 2024 16:27 1m 40s elstat-fix
elstat-fix
November 12, 2024 16:27 1m 40s
Merge pull request #304 from TheoChem-VU/302-add-support-for-generati… Testing #1137: Commit 9972234 pushed by SiebeLeDe
November 11, 2024 23:02 1m 6s main
main
November 11, 2024 23:02 1m 6s
Merge pull request #320 from TheoChem-VU/316-rerun-prevention-for-cre… Testing #1136: Commit 33736b1 pushed by SiebeLeDe
November 11, 2024 23:02 46s main
main
November 11, 2024 23:02 46s
Fixed a typo Testing #1135: Commit fd7af68 pushed by YHordijk
November 11, 2024 15:15 1m 37s elstat-fix
elstat-fix
November 11, 2024 15:15 1m 37s
Now reading vdd charges at initial and scf densities Testing #1134: Commit 44d1065 pushed by YHordijk
November 11, 2024 15:05 51s elstat-fix
elstat-fix
November 11, 2024 15:05 51s
Fixed a typo Testing #1133: Commit 092a87f pushed by YHordijk
November 11, 2024 14:56 1m 36s elstat-fix
elstat-fix
November 11, 2024 14:56 1m 36s
Fixed an issue where we were not checking for membership in kfreader Testing #1132: Commit 317c161 pushed by YHordijk
November 11, 2024 14:54 1m 38s elstat-fix
elstat-fix
November 11, 2024 14:54 1m 38s
Merge pull request #329 from TheoChem-VU/main Testing #1131: Commit 01d7e58 pushed by YHordijk
November 1, 2024 15:08 1m 39s 316-rerun-prevention-for-crestjob
316-rerun-prevention-for-crestjob
November 1, 2024 15:08 1m 39s
Fixed typo in string appending Testing #1130: Commit 3c57949 pushed by YHordijk
October 29, 2024 19:22 1m 38s elstat-fix
elstat-fix
October 29, 2024 19:22 1m 38s
Removed unused import of pyfmo Testing #1129: Commit aa04403 pushed by YHordijk
October 29, 2024 14:29 1m 41s elstat-fix
elstat-fix
October 29, 2024 14:29 1m 41s
Added support for custom grid settings Testing #1128: Commit de7911b pushed by YHordijk
October 29, 2024 14:26 53s elstat-fix
elstat-fix
October 29, 2024 14:26 53s
Added the dipole vector and moment to the properties Testing #1127: Commit efbe6aa pushed by YHordijk
October 24, 2024 15:01 58s elstat-fix
elstat-fix
October 24, 2024 15:01 58s
Merge pull request #328 from TheoChem-VU/302-add-support-for-generati… Testing #1126: Commit 7fc9a90 pushed by YHordijk
October 24, 2024 13:00 56s elstat-fix
elstat-fix
October 24, 2024 13:00 56s
Merge branch 'elstat-fix' into 302-add-support-for-generating-cube-fi… Testing #1125: Commit a74a373 pushed by YHordijk
October 24, 2024 13:00 15s 302-add-support-for-generating-cube-files-besides-orbitals
302-add-support-for-generating-cube-files-besides-orbitals
October 24, 2024 13:00 15s
Added the from_string function to molecule Testing #1124: Commit 3870c74 pushed by YHordijk
October 24, 2024 12:54 1m 40s elstat-fix
elstat-fix
October 24, 2024 12:54 1m 40s