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Refactor solvation surface partitioning, add cg tests for simple cases Build & Test #240: Commit e4429e4 pushed by peterspackman
December 18, 2024 04:56 14m 0s main
main
December 18, 2024 04:56 14m 0s
Fixes to occpy and __init__.py to facilitate basis set/solvent findin… Build & Test #239: Commit 3838586 pushed by peterspackman
December 3, 2024 01:28 14m 7s main
main
December 3, 2024 01:28 14m 7s
Update ESP and electron density isosurface calcs to be consistent in … Build & Test #238: Commit 3512568 pushed by peterspackman
November 19, 2024 02:16 11m 53s main
main
November 19, 2024 02:16 11m 53s
Mark permutation symmetry in output json, bump version number Build & Test #237: Commit 5c2fbe3 pushed by peterspackman
November 15, 2024 09:05 12m 18s v0.6.6
v0.6.6
November 15, 2024 09:05 12m 18s
Mark permutation symmetry in output json, bump version number Build & Test #236: Commit 5c2fbe3 pushed by peterspackman
November 15, 2024 09:05 10m 58s main
main
November 15, 2024 09:05 10m 58s
Write out pair energy information when running occ elat, add model (c… Build & Test #235: Commit 1321441 pushed by peterspackman
November 15, 2024 07:21 9m 31s main
main
November 15, 2024 07:21 9m 31s
Add flush for all file streams to main, add manual flush and buffer u… Build & Test #234: Commit 0436e7f pushed by peterspackman
November 15, 2024 02:23 11m 14s main
main
November 15, 2024 02:23 11m 14s
Fix units in point charge output Build & Test #233: Commit ea4b3dc pushed by peterspackman
November 12, 2024 02:09 11m 10s main
main
November 12, 2024 02:09 11m 10s
Add --chelpg file output for point charges, bump version number Build & Test #232: Commit 87aa1bd pushed by peterspackman
November 11, 2024 12:30 15m 50s v0.6.5
v0.6.5
November 11, 2024 12:30 15m 50s
Add --chelpg file output for point charges, bump version number Build & Test #231: Commit 87aa1bd pushed by peterspackman
November 11, 2024 12:30 14m 18s main
main
November 11, 2024 12:30 14m 18s
Modify isosurface to compute more properties, calculate multiple surf… Build & Test #230: Commit 696f230 pushed by peterspackman
October 31, 2024 05:29 14m 52s v0.6.4
v0.6.4
October 31, 2024 05:29 14m 52s
Modify isosurface to compute more properties, calculate multiple surf… Build & Test #229: Commit 696f230 pushed by peterspackman
October 31, 2024 05:29 14m 3s main
main
October 31, 2024 05:29 14m 3s
Bump version number to 0.6.3 Build & Test #228: Commit 9487726 pushed by peterspackman
August 26, 2024 02:57 16m 16s v0.6.3
v0.6.3
August 26, 2024 02:57 16m 16s
Bump version number to 0.6.3 Build & Test #227: Commit 9487726 pushed by peterspackman
August 26, 2024 02:57 12m 49s main
main
August 26, 2024 02:57 12m 49s
Add static flags for windows build Build & Test #226: Commit 0322751 pushed by peterspackman
August 26, 2024 02:40 13m 15s main
main
August 26, 2024 02:40 13m 15s
Fix windows arch and name specification in workflow, fix script to us… Build & Test #225: Commit b456cf9 pushed by peterspackman
August 26, 2024 02:15 10m 31s main
main
August 26, 2024 02:15 10m 31s
Fix missing include in fraction.h, update CPM version, add windows bu… Build & Test #224: Commit 576eb5d pushed by peterspackman
August 26, 2024 01:47 13m 41s main
main
August 26, 2024 01:47 13m 41s
Fix problematic wrapping in dimer mapping for molecules that are exac… Build & Test #223: Commit 5b024ea pushed by peterspackman
August 21, 2024 06:27 10m 22s main
main
August 21, 2024 06:27 10m 22s
First implementation of dimer mapping table, may have changed results… Build & Test #222: Commit 7cde29a pushed by peterspackman
August 20, 2024 00:55 10m 8s main
main
August 20, 2024 00:55 10m 8s
Initial implementation of dimer mapping storage Build & Test #221: Commit 00feb7d pushed by peterspackman
August 19, 2024 03:26 15m 6s main
main
August 19, 2024 03:26 15m 6s
Add ADP parsing and basic transformations Build & Test #220: Commit 0277a0e pushed by peterspackman
August 8, 2024 01:51 11m 13s main
main
August 8, 2024 01:51 11m 13s
Tidy up CIF parsing to make it a bit more robust, fix finding gemmi s… Build & Test #219: Commit 766fc4d pushed by peterspackman
August 6, 2024 01:19 11m 38s main
main
August 6, 2024 01:19 11m 38s
Fix wheel upload, bump version to 0.6.2 Build & Test #218: Commit dfd8e49 pushed by peterspackman
August 5, 2024 10:47 21m 12s v0.6.2
v0.6.2
August 5, 2024 10:47 21m 12s
Fix wheel upload, bump version to 0.6.2 Build & Test #217: Commit dfd8e49 pushed by peterspackman
August 5, 2024 10:47 46s main
main
August 5, 2024 10:47 46s
Fix wheel upload Build & Test #216: Commit a18a5d1 pushed by peterspackman
August 5, 2024 10:41 6m 44s main
main
August 5, 2024 10:41 6m 44s