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Update/constant file (#112) CI #17: Commit 11f7393 pushed by jonathan-schoeps
January 24, 2025 14:34 2m 15s main
main
January 24, 2025 14:34 2m 15s
update environment.yaml and format file (#110) CI #16: Commit 16933c5 pushed by jonathan-schoeps
January 22, 2025 13:49 2m 12s main
main
January 22, 2025 13:49 2m 12s
New parallelization (#108) CI #15: Commit 7364159 pushed by jonathan-schoeps
January 21, 2025 08:32 2m 13s main
main
January 21, 2025 08:32 2m 13s
Added support for Turbomole (#101) CI #14: Commit 89a3d58 pushed by jonathan-schoeps
January 17, 2025 10:30 1m 52s main
main
January 17, 2025 10:30 1m 52s
GXTBConfig (#104) CI #13: Commit a2684a5 pushed by jonathan-schoeps
January 14, 2025 09:22 2m 36s main
main
January 14, 2025 09:22 2m 36s
Merge pull request #100 from lmseidler/main CI #12: Commit c2087b2 pushed by jonathan-schoeps
January 10, 2025 13:44 2m 27s main
main
January 10, 2025 13:44 2m 27s
correct version string CI #11: Commit ad8548f pushed by jonathan-schoeps
January 8, 2025 12:06 2m 1s main
main
January 8, 2025 12:06 2m 1s
update CHANGELOG for commits 433bcff and b570b62 (#99) CI #10: Commit a7e7060 pushed by jonathan-schoeps
December 16, 2024 10:30 2m 18s main
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December 16, 2024 10:30 2m 18s
update CHANGELOG (#83) CI #9: Commit 7edb11b pushed by jonathan-schoeps
November 18, 2024 12:34 2m 7s main
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November 18, 2024 12:34 2m 7s
Update Docs (#72) CI #8: Commit 37913dd pushed by jonathan-schoeps
November 11, 2024 12:22 1m 54s main
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November 11, 2024 12:22 1m 54s
Fix bug with Lr leading to an (#69) CI #7: Commit d064d3d pushed by jonathan-schoeps
October 30, 2024 12:30 2m 18s main
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October 30, 2024 12:30 2m 18s
Bunch of technical fixes (#65) CI #6: Commit 6bb74ea pushed by jonathan-schoeps
October 24, 2024 08:01 1m 55s main
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October 24, 2024 08:01 1m 55s
Changed the uhf value when xtb calculates with lanthanides (#60) CI #5: Commit 3ac09a5 pushed by jonathan-schoeps
October 10, 2024 10:57 2m 4s main
main
October 10, 2024 10:57 2m 4s
Merge pull request #53 from jonathan-schoeps/dev/contract_coordinates CI #4: Commit cd6e18f pushed by jonathan-schoeps
October 8, 2024 09:00 2m 2s main
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October 8, 2024 09:00 2m 2s
Merge pull request #51 from jonathan-schoeps/dev/dist_covalent_radii CI #3: Commit 99a4da6 pushed by jonathan-schoeps
October 4, 2024 11:19 2m 29s main
main
October 4, 2024 11:19 2m 29s
Add support for the new "g-xTB" method (working title: GP3-xTB) and m… CI #2: Commit 5a38779 pushed by jonathan-schoeps
September 30, 2024 14:14 1m 57s main
main
September 30, 2024 14:14 1m 57s
Make scaling factor for van-der-Waals radii for fragment detection ad… CI #1: Commit 376fe6b pushed by jonathan-schoeps
September 26, 2024 15:05 1m 54s main
main
September 26, 2024 15:05 1m 54s