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QMFlows 0.12.0
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@BvB93 BvB93 released this 13 Apr 10:50
· 71 commits to master since this release
0.12.0
ec3cb6f

What's Changed

  • BLD: Remove the upper version bound of noodles by @BvB93 in #286
  • TST: Move linting checks to their own dedicated workflow by @BvB93 in #287
  • DEP: Vendor a copy of distutils.spawn.find_executable by @BvB93 in #288
  • BLD: Try removing the upper version bound of pyparsing by @BvB93 in #289
  • MAINT: Do not extract the CP2K version via cp2k.popt --version by @BvB93 in #290
  • ENH: Add support for parsing CP2K basis sets consisting of multiple exponent sets by @BvB93 in #291
  • BUG: Remove MO padding when the requested MO range is larger than the number of available MOs by @BvB93 in #292
  • MAINT, DEP: Restructure the various qmflows sub packages by @BvB93 in #293
  • TST: Improve test coverage by @BvB93 in #294

Full Changelog: 0.11.2...0.12.0

Contributors

BvB93
Assets 2