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base repository: dftd4/dftd4
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base: v3.3.0
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head repository: dftd4/dftd4
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compare: v3.4.0
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  • 19 commits
  • 61 files changed
  • 3 contributors

Commits on Aug 13, 2021

  1. Use python3 for config/install-mod.py (#118)

    @e-kwsm
    e-kwsm authored Aug 13, 2021
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Commits on Sep 6, 2021

  1. Fix incorrect option name for CMake

    @awvwgk
    awvwgk authored Sep 6, 2021
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Commits on Sep 7, 2021

  1. Add build instructions for CMake and fpm (#125)

    @awvwgk
    awvwgk authored Sep 7, 2021
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Commits on Sep 28, 2021

  1. Better check for exceptional floating point values (#128) 

    - also trap positive infinity when determining CN weights
    @awvwgk
    awvwgk authored Sep 28, 2021
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Commits on Oct 21, 2021

  1. Add damping parameters for PBEsol, AM05, MN12sx (#132)

    @awvwgk
    awvwgk authored Oct 21, 2021
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Commits on Nov 6, 2021

  1. Restructure command line interface (#133)

    @awvwgk
    awvwgk authored Nov 6, 2021
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Commits on Nov 8, 2021

  1. Add damping parameters for HSE03, HSE06, HSE12, HSE12S, HSESOL (#134)

    @awvwgk
    awvwgk authored Nov 8, 2021
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Commits on Nov 14, 2021

  1. Update dependency handling in meson (#136)

    @awvwgk
    awvwgk authored Nov 14, 2021
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Commits on Nov 22, 2021

  1. Refactor Python API (#137) 

    - make error handling cleaner by using functools
- error out if both a method and parameters are provided to damping
  function constructor
- make examples in documentation
- add method to return all damping parameters
- support tomli library as TOML reader
- add test for getting all parameters
    @awvwgk
    awvwgk authored Nov 22, 2021
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Commits on Nov 26, 2021

  1. Do not link against OpenMP if WITH_OpenMP is set to FALSE (#139)

    @e-kwsm
    e-kwsm authored Nov 26, 2021
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Commits on Jan 14, 2022

  1. Add parameters for r²SCAN hybrids (#141)

    @awvwgk
    awvwgk authored Jan 14, 2022
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Commits on Jan 16, 2022

  1. Add information on FreeBSD port (#142)

    @awvwgk
    awvwgk authored Jan 16, 2022
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Commits on Jan 23, 2022

  1. Allow more flexible adjustment of Python version (#145)

    @awvwgk
    awvwgk authored Jan 23, 2022
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Commits on Feb 21, 2022

  1. Pin fetched dependency versions in CMake build (#146)

    @ricrogz
    ricrogz authored Feb 21, 2022
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Commits on Apr 20, 2022

  1. Allow adjusting of module install subdirectory (#143)

    @awvwgk
    awvwgk authored Apr 20, 2022
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  2. Update to CODATA 2018 (#151)

    @awvwgk
    awvwgk authored Apr 20, 2022
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Commits on Apr 24, 2022

  1. Add type generic macro for deleting API objects (#152) 

    - dispatch object handles to their respective deconstructor using _Generic
- automatically handle pass by reference of the object handle
    @awvwgk
    awvwgk authored Apr 24, 2022
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Commits on Apr 27, 2022

  1. Rename main program unit (#153) 

    - NAG compiler gets confused when dftd4 module and dftd4 program are present
    @awvwgk
    awvwgk authored Apr 27, 2022
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Commits on Apr 29, 2022

  1. Bump to version 3.4.0 (#154)

    @awvwgk
    awvwgk authored Apr 29, 2022
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