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Nano-QMFlows 0.12.3
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@BvB93 BvB93 released this 11 Mar 14:42
· 219 commits to master since this release
0.12.3
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What's Changed

  • MAINT: Use qmflows for parsing the basis and potential keys by @BvB93 in #344
  • MAINT: Do not hard code basis set names for compution of the HOMO index by @BvB93 in #345
  • BUG: Do not overwrite explicit basis_set_file_name and potential_file_name CP2K settings by @BvB93 in #346
  • ENH: Add the basis_file_name and potential_file_name options by @BvB93 in #347
  • DOC: Fix readthedocs failing to generate library documentation by @BvB93 in #348
  • REV: Reintroduce parsing of the potential and basis keys by @BvB93 in #349
  • BUG: Do not hard-code the BASIS_MOLOPT coefficients in the .hdf5 file by @BvB93 in #350
  • TST: Add more tests for save_basis_to_hdf5 by @BvB93 in #351
  • MAINT: Lower atomic symbols whenever storing CP2K basis sets by @BvB93 in #352
  • BUG: Always use the -q suffix when reading basis sets from .hdf5 by @BvB93 in #354
  • ENH: Add settings for manual choice of XC functionals for GGA, MGGA and hybrids by @BvB93 in #356
  • BLD: Remove the upper version bound of noodles by @BvB93 in #357
  • TYP,BLD: Update type annotations and formally set the minimum python version to >= 3.7 by @BvB93 in #358
  • BLD: Investigate whether conda can be removed as a hard requirement by @BvB93 in #359
  • REL: Prepare for Nano-QMFlows 0.12.3 by @BvB93 in #361

Full Changelog: 0.12.2...0.12.3

Contributors

BvB93
Assets 2