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Pull requests list

xtb-python: patch meson build file
#114 by hppritcha was merged Jun 6, 2024 Loading…
2
Fixed incorrect hard coded version in __init.__py. Removed superfluou…
#109 by coltonbh was merged Jul 5, 2024 Loading…
1
1
Add workflow for building wheels build Build system related issues (platform, compilers)
#96 by awvwgk was merged Dec 31, 2022 Loading…
1
Update installation setup to a PEP517 build backend build Build system related issues (platform, compilers)
#95 by awvwgk was merged Dec 31, 2022 Loading…
1
Added dockerfile to work in docker environment.
#94 by civanescu was closed Dec 30, 2022 Loading…
6
Add CodeQL workflow for GitHub code scanning
#91 by lgtm-com bot was merged Dec 31, 2022 Loading…
Fixed a typo in the Readme.md documentation Improvements or additions to documentation
#84 by sNeves20 was merged Aug 18, 2022 Loading…
1
Update meson_options to match xtb build Build system related issues (platform, compilers) documentation Improvements or additions to documentation
#81 by TyBalduf was merged Aug 18, 2022 Loading…
4
Fix mypy of setVerbosity
#79 by TyBalduf was merged Jun 30, 2022 Loading…
2
Update version tags
#77 by TyBalduf was merged Jun 25, 2022 Loading…
3
Add support for verbosity keyword
#74 by jthorton was merged May 23, 2022 Loading…
1
10
Update to xtb 6.4.1 xtb Related to the upstream xtb dependency
#69 by awvwgk was merged Jan 31, 2022 Loading…
3
1
Fix unknown option error in meson >= 0.60.0
#66 by bwvdg was merged Jan 31, 2022 Loading…
3
Patch tests for compatibility with xtb 6.4.X
#60 by jan-janssen was closed Jan 31, 2022 Loading…
1
Simplify setup with pip build Build system related issues (platform, compilers)
#53 by awvwgk was closed Jan 31, 2022 Loading…
Use np.ascontiguousarray rather than np.array bug Something isn't working
#50 by awvwgk was merged May 4, 2021 Loading… 21.1
1
1
Bump xtb submodule to 6.4.0 version xtb Related to the upstream xtb dependency
#43 by awvwgk was merged Feb 1, 2021 Loading…
1
Don't use set_calculator for atoms object ase Related to the atomic simulation environment integration
#37 by awvwgk was merged Nov 4, 2020 Loading…
1
Add GH actions OSX build build Build system related issues (platform, compilers)
#36 by awvwgk was merged Nov 4, 2020 Loading…
1
Update meson build system build Build system related issues (platform, compilers)
#35 by awvwgk was merged Nov 3, 2020 Loading…
1
Allow to load IPEA-xTB parametrisation
#30 by awvwgk was merged Oct 9, 2020 Loading…
1
1
Bump subproject to v6.3.3 release commit xtb Related to the upstream xtb dependency
#29 by awvwgk was merged Sep 17, 2020 Loading…
1 task done
@awvwgk
1
Bugfix: Preserve extras field from AtomicInput bug Something isn't working qca Related to the QCArchive infrastructure
#28 by awvwgk was merged Sep 3, 2020 Loading… 20.2
1
Fix version testing
#27 by awvwgk was merged Aug 18, 2020 Loading…
1
Bump xtb submodule to release version xtb Related to the upstream xtb dependency
#24 by awvwgk was merged Jul 2, 2020 Loading…
1 task done
1
ProTip! Updated in the last three days: updated:>2025-08-03.