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Branch: master
Commits on Feb 21, 2020
  1. Amend README

    mfherbst committed Feb 21, 2020
  2. Free energy for convergence and printouts with temperature (#127)

    mfherbst committed Feb 21, 2020
    * Total entropy expression
    * Printing and convergence on free energy instead of internal energy for computations with temperature
Commits on Feb 14, 2020
  1. Merge pull request #126 from JuliaMolSim/flexible-convergence

    mfherbst committed Feb 14, 2020
    First go at flexible SCF convergence criteria
Commits on Feb 13, 2020
  1. Fix in density interpolation

    mfherbst committed Feb 13, 2020
  2. Adapt test tolerances

    mfherbst committed Feb 13, 2020
  3. Improve error message wording slightly

    mfherbst committed Feb 13, 2020
  4. Merge pull request #125 from JuliaMolSim/fix-kbug

    mfherbst committed Feb 13, 2020
    Fix a bug with building the total density
  5. Add testcase for the bug found in #113

    mfherbst committed Feb 13, 2020
  6. Version check for spglib

    mfherbst committed Feb 13, 2020
Commits on Feb 12, 2020
  1. Fixes for kpoint symmetry

    mfherbst committed Feb 12, 2020
  2. Add aluminium testcase

    mfherbst committed Feb 11, 2020
Commits on Feb 10, 2020
  1. Merge pull request #124 from JuliaMolSim/fixes

    mfherbst committed Feb 10, 2020
    A couple of fixes
Commits on Feb 9, 2020
  1. ETSF fixes

    mfherbst committed Feb 9, 2020
  2. Fix ABINIT tests

    mfherbst committed Feb 9, 2020
Commits on Feb 8, 2020
  1. Merge pull request #121 from JuliaMolSim/run-abipy

    mfherbst committed Feb 8, 2020
    Allow to start ABINIT calculations using DFTK datastructures
  2. Generate pspmap on the fly

    mfherbst committed Feb 8, 2020
Commits on Feb 7, 2020
  1. Fix examples

    mfherbst committed Feb 7, 2020
  2. Refactor ABINIT testcases

    mfherbst committed Feb 7, 2020
  3. High-level PlaneWaveBasis constructor interface (#120)

    mfherbst committed Feb 7, 2020
Commits on Feb 4, 2020
  1. Bump version: 0.0.3 → 0.0.4

    mfherbst committed Feb 4, 2020
  2. Amend README

    mfherbst committed Feb 4, 2020
  3. Implement forces (#106)

    antoine-levitt and mfherbst committed Feb 4, 2020
    Co-authored-by: Michael F. Herbst <info@michael-herbst.com>
Commits on Feb 2, 2020
  1. Merge pull request #119 from JuliaMolSim/coverage

    mfherbst committed Feb 2, 2020
    Refactor Travis CI file
  2. Refactor travis file

    mfherbst committed Feb 1, 2020
  3. Proper licence file

    mfherbst committed Feb 1, 2020
  4. Merge pull request #116 from JuliaMolSim/selective_tests

    mfherbst committed Feb 2, 2020
    Integration of expensive tests and test case for running the examples once.
  5. Remove clamping NLSolversBase

    mfherbst committed Jan 31, 2020
  6. Add runexamples action

    mfherbst committed Jan 29, 2020
  7. README comment

    mfherbst committed Jan 29, 2020
  8. Amend testdata

    mfherbst committed Jan 29, 2020
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