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Add more QM bindings Build & Test #279: Commit 3b5021c pushed by peterspackman
January 22, 2025 07:12 12m 17s main
main
January 22, 2025 07:12 12m 17s
Big refactor of interaction energy calculation Build & Test #278: Commit 06121a6 pushed by peterspackman
January 21, 2025 23:32 12m 41s main
main
January 21, 2025 23:32 12m 41s
Add more qm bindings, qm python tests, example density fitting python… Build & Test #277: Commit 0ff5298 pushed by peterspackman
January 21, 2025 03:33 12m 26s main
main
January 21, 2025 03:33 12m 26s
Add more bindings for crystal, add python tests for crystal bindings Build & Test #276: Commit bc5ef2c pushed by peterspackman
January 21, 2025 02:43 12m 17s main
main
January 21, 2025 02:43 12m 17s
Restructure python bindings, add more core bindings and tests Build & Test #275: Commit 863fc5b pushed by peterspackman
January 20, 2025 05:01 12m 21s main
main
January 20, 2025 05:01 12m 21s
Bump version number for occ, occpy for wasm deployment Build & Test #274: Commit 92b70f2 pushed by peterspackman
January 15, 2025 04:41 12m 55s v0.6.12
v0.6.12
January 15, 2025 04:41 12m 55s
Bump version number for occ, occpy for wasm deployment Build & Test #273: Commit 92b70f2 pushed by peterspackman
January 15, 2025 04:41 33s main
main
January 15, 2025 04:41 33s
Remove pre-js cmake linker flag Build & Test #272: Commit 9171e0d pushed by peterspackman
January 15, 2025 03:40 44s main
main
January 15, 2025 03:40 44s
Add pyodide wheel to build_wheels for testing Build & Test #271: Commit 22cf47f pushed by peterspackman
January 15, 2025 03:17 34s main
main
January 15, 2025 03:17 34s
Fix obvious bug in xtb implementation for occ cg Build & Test #270: Commit 67ad51b pushed by peterspackman
January 14, 2025 03:33 11m 42s main
main
January 14, 2025 03:33 11m 42s
Fix error loading dimer energies from file, bump version number to 0.… Build & Test #269: Commit b39e3c9 pushed by peterspackman
January 13, 2025 07:04 14m 41s v0.6.11
v0.6.11
January 13, 2025 07:04 14m 41s
Fix error loading dimer energies from file, bump version number to 0.… Build & Test #268: Commit b39e3c9 pushed by peterspackman
January 13, 2025 07:04 12m 28s main
main
January 13, 2025 07:04 12m 28s
Fix obvious bug in DFT constructor for python interface Build & Test #267: Commit b36f667 pushed by peterspackman
January 13, 2025 06:51 12m 47s v0.6.10
v0.6.10
January 13, 2025 06:51 12m 47s
Fix obvious bug in DFT constructor for python interface Build & Test #266: Commit b36f667 pushed by peterspackman
January 13, 2025 06:51 11m 22s main
main
January 13, 2025 06:51 11m 22s
Add method to parse crystal from cif string, update occpy, fix bug in… Build & Test #265: Commit 4ac3a88 pushed by peterspackman
January 13, 2025 03:54 11m 10s v0.6.9
v0.6.9
January 13, 2025 03:54 11m 10s
Add method to parse crystal from cif string, update occpy, fix bug in… Build & Test #264: Commit 4ac3a88 pushed by peterspackman
January 13, 2025 03:30 13m 57s main
main
January 13, 2025 03:30 13m 57s
Fix missing initializer for frozen electrons, move surface cuts json … Build & Test #263: Commit 5b8eff7 pushed by peterspackman
January 13, 2025 02:01 11m 39s main
main
January 13, 2025 02:01 11m 39s
Add convergence threshold setting to cg and elat subcommands Build & Test #262: Commit a3cce11 pushed by peterspackman
January 13, 2025 01:29 10m 39s main
main
January 13, 2025 01:29 10m 39s
Fix strsafe after tchar on windows, bump nanobind version to 2.4.0 Build & Test #261: Commit 63a9729 pushed by peterspackman
January 13, 2025 00:57 11m 50s main
main
January 13, 2025 00:57 11m 50s
Add wolf potential matrix calculations. (#22) Build & Test #260: Commit df5a47e pushed by peterspackman
January 13, 2025 00:42 3m 26s main
main
January 13, 2025 00:42 3m 26s
Add wolf potential matrix calculations. Build & Test #259: Pull request #22 opened by peterspackman
January 13, 2025 00:34 2m 42s wolf-potential
wolf-potential
January 13, 2025 00:34 2m 42s
Minor changes to json labels for pair energies, labelling for non-nea… Build & Test #258: Commit 97417c7 pushed by peterspackman
January 9, 2025 06:12 11m 32s main
main
January 9, 2025 06:12 11m 32s
Substantial rework of occ cg outputs, renaming lots of fields in JSON… Build & Test #257: Commit 1cd58a0 pushed by peterspackman
January 9, 2025 02:46 12m 8s main
main
January 9, 2025 02:46 12m 8s
Bump version number to 0.6.8 Build & Test #256: Commit 686f333 pushed by peterspackman
January 7, 2025 00:30 10m 42s v0.6.8
v0.6.8
January 7, 2025 00:30 10m 42s
Bump version number to 0.6.8 Build & Test #255: Commit 686f333 pushed by peterspackman
January 7, 2025 00:30 10m 32s main
main
January 7, 2025 00:30 10m 32s