E909 Comparing v0.3.0...v0.3.1 · grimme-lab/mctc-lib · GitHub
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base repository: grimme-lab/mctc-lib
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base: v0.3.0
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head repository: grimme-lab/mctc-lib
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compare: v0.3.1
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  • 10 commits
  • 29 files changed
  • 4 contributors

Commits on Apr 14, 2022

  1. Only write groups in Turbomole output if necessary (#41)

    @awvwgk
    awvwgk authored Apr 14, 2022
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Commits on Apr 20, 2022

  1. Update chain information when switching creating terminators in PDB (#42 

    )

- change from HETATM to ATOM now also updates the chain information
    @awvwgk
    awvwgk authored Apr 20, 2022
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  2. Allow adjusting of module install subdirectory (#26)

    @awvwgk
    awvwgk authored Apr 20, 2022
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Commits on May 7, 2022

  1. Allow building with Intel-CL (#43)

    @awvwgk
    awvwgk authored May 7, 2022
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Commits on May 17, 2022

  1. Fix module install subdirectory functionality (#44)

    @ajmay81
    ajmay81 authored May 17, 2022
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Commits on May 23, 2022

  1. replace deprecated make_directory with file(MAKE_DIRECTORY) (#45) 

    https://cmake.org/cmake/help/v3.14/command/make_directory.html
    @e-kwsm
    e-kwsm authored May 23, 2022
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Commits on May 24, 2022

  1. Update install-mod.py (#46) 

    Update python to python3 which is consistent with the requirements for meson.
    @kjelljorner
    kjelljorner authored May 24, 2022
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Commits on Jul 26, 2022

  1. Support chemical JSON (#50) 

    - implement basic reader for chemical JSON
- implement writer for chemical JSON
- test if chemical JSON produced by mctc-lib round-trips
- document implemented format
- implementation matches https://github.com/OpenChemistry/avogadrolibs/blob/c707a49/avogadro/io/cjsonformat.cpp
    @awvwgk
    awvwgk authored Jul 26, 2022
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Commits on Aug 1, 2022

  1. Add support for totalCharge and totalSpinMultiplicity in CJSON (#51)

    @awvwgk
    awvwgk authored Aug 1, 2022
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  2. Release version 0.3.1 (#52)

    @awvwgk
    awvwgk authored Aug 1, 2022
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