maurergroup / dfttoolkit
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Update project information and CI  (#78)

* Updated UV build instructions

* Added additional project info

* Added release CI and manual dispatch

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Builds Branch Commit Type Ran Committer Via Coverage
15352411758 main Update project information and CI (#78) * Updated UV build instructions * Added additional project info * Added release CI and manual dispatch push web-flow github
29.08
15263787048 main New features, typing, and build changes (#59) * Added new functions to math_utils * Linting and changed output for vibrations_utils.get_coupling * Mayor changes to trajectory Changed format of save trajectory added __add__ and __iadd__ functio... push web-flow github
29.08
14353834638 main FHI-aims Parameter Enhancements (#50) * Adding parsing of basis functions * New function to add keywords to control.in * Redesign of periodic_table to fix parsing basis functions * ✨ Add cube output for user-specified unit cell. * Added new M... push web-flow github
31.31
13633624371 main Merge pull request #48 from maurergroup/output_spin_moment - Major enhancements to base/abstract classes - Modified custom exceptions - Get final spin moment function to AimsOutput push web-flow github
28.95
13157258260 main Merge pull request #40 from maurergroup/dependabot/pip/pyright-1.1.393 Bump pyright from 1.1.392.post0 to 1.1.393 push web-flow github
27.42
13157211479 main Merge pull request #41 from maurergroup/dependabot/pip/ruff-0.9.4 Bump ruff from 0.9.2 to 0.9.4 push web-flow github
27.42
13157159656 main Merge pull request #38 from maurergroup/dependabot/pip/numba-0.61.0 Bump numba from 0.60.0 to 0.61.0 push web-flow github
27.42
12891569585 main Merge pull request #36 from maurergroup/dependabot/pip/pyright-1.1.392.post0 Bump pyright from 1.1.391 to 1.1.392.post0 push web-flow github
27.42
12891495287 main Merge pull request #37 from maurergroup/dependabot/pip/ruff-0.9.2 Bump ruff from 0.8.6 to 0.9.2 push web-flow github
27.42
12809709921 main Merge pull request #29 from maurergroup/dependabot/pip/ase-3.24.0 Bump ase from 3.23.0 to 3.24.0 push web-flow github
27.42
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