Commits · main · Wanja Schulze / SimpleDFT

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Apr 02, 2025
- Small cleanups · 68573a6f
  Wanja Schulze authored Apr 02, 2025
  
  68573a6f
Feb 20, 2025
- Update readme with citation · b300e3e9
  Wanja Schulze authored Feb 20, 2025
  
  b300e3e9
- Rename X -> pos · bb1aaf7a
  Wanja Schulze authored Feb 20, 2025
  bb1aaf7a
Oct 29, 2024
- Update version to 3.0 · 1884e9c2
  Wanja Schulze authored Oct 29, 2024
  
  View commits for tag v3.0 v3.0
  1884e9c2
- Simplify signatures · 99d324f7
  Wanja Schulze authored Oct 29, 2024
  
  99d324f7
- Rename solve_poisson -> get_phi · c5df8e99
  Wanja Schulze authored Oct 29, 2024
  
  c5df8e99
- ruff format, single quotes -> double quotes · 67e5d3ee
  Wanja Schulze authored Oct 29, 2024
  
  67e5d3ee
- readme: Update badges, add eminus paper reference · 4e9eb6f2
  Wanja Schulze authored Oct 29, 2024
  
  4e9eb6f2
- Migrate to ruff · 5eaf4c41
  Wanja Schulze authored Oct 29, 2024
  
  5eaf4c41
- Migrate to pyproject.toml · f831af71
  Wanja Schulze authored Oct 29, 2024
  
  f831af71
- Add envrc to gitignore · f0f988cf
  Wanja Schulze authored Oct 29, 2024
  
  f0f988cf
Jun 09, 2023
- energies: Fix error in Ewald calculation · c2090b08
  Wanja Schulze authored Jun 09, 2023
  
  c2090b08
- Update setup.py, add max-complexity to flake8 config · badb4b6d
  Wanja Schulze authored Jun 09, 2023
  
  View commits for tag v2.5 v2.5
  badb4b6d
- Change version to 2.5 · ef92757e
  Wanja Schulze authored Jun 09, 2023
  
  ef92757e
- Align code with latest eminus version · 265ef2b9
  Wanja Schulze authored Jun 09, 2023
  
  265ef2b9
Mar 06, 2023
- utils: Remove dotprod · 6b873d84
  Wanja Schulze authored Mar 06, 2023
  
  6b873d84
- atoms: Use atleast_2d for X · 54548818
  Wanja Schulze authored Mar 06, 2023
  
  54548818
Feb 22, 2023
- Rename xc functionals as in eminus · 0a6dd18f
  Wanja Schulze authored Feb 22, 2023
  
  0a6dd18f
- Add missing newline · 485483c2
  Wanja Schulze authored Feb 22, 2023
  
  485483c2
- Change version to 2.2 · f2549140
  Wanja Schulze authored Feb 22, 2023
  
  View commits for tag v2.2 v2.2
  f2549140
- Rearrange xc, similar to eminus · ff24be8a
  Wanja Schulze authored Feb 22, 2023
  
  ff24be8a
- Add version badge to readme · aba44b11
  Wanja Schulze authored Feb 22, 2023
  
  aba44b11
- Fix flake8 configuration · c7b8ab66
  Wanja Schulze authored Feb 22, 2023
  
  c7b8ab66
Jan 27, 2023
- Add a pyproject.toml file · 3bd35219
  Wanja Schulze authored Jan 27, 2023
  
  3bd35219
Sep 19, 2022
- Change version to 2.1 · f9454304
  Wanja Schulze authored Sep 19, 2022
  
  View commits for tag v2.1 v2.1
  f9454304
- xc: Add a note to lda,vwn · d890a985
  Wanja Schulze authored Sep 19, 2022
  
  d890a985
- readme: ADD simpledft.jl reference · 50fb02af
  Wanja Schulze authored Sep 19, 2022
  
  50fb02af
- Update links for now · d7343580
  Wanja Schulze authored Sep 19, 2022
  
  d7343580
- utils: Follow MINSTD in pseudo_uniform · af0c0298
  Wanja Schulze authored Sep 19, 2022
  
  af0c0298
Sep 17, 2022
- examples: Small stylisitic change · 89f86f43
  Wanja Schulze authored Sep 17, 2022
  
  89f86f43
- examples: Use perf_counter over default_timer · 0c93d8b3
  Wanja Schulze authored Sep 17, 2022
  
  0c93d8b3
Sep 16, 2022
- Add timers to examples and make guess complex · c60236da
  Wanja Schulze authored Sep 16, 2022
  
  c60236da
Sep 14, 2022
- Use an internal random number generator for consistent results between different languages · d1d08479
  Wanja Schulze authored Sep 14, 2022
  
  d1d08479
- minimizer: Improve performance by saving xc results · 9deb54f5
  Wanja Schulze authored Sep 14, 2022
  
  9deb54f5
Sep 13, 2022
- examples: Fix typo · 22400f4f
  Wanja Schulze authored Sep 13, 2022
  
  22400f4f
- Minor code simplifications · d6288137
  Wanja Schulze authored Sep 13, 2022
  
  d6288137
Sep 12, 2022
- scf: Fix typo · 0f49b164
  Wanja Schulze authored Sep 12, 2022
  
  0f49b164
Aug 29, 2022
- md: Whitespace fix and change some wording · 17d7d0ff
  Wanja Schulze authored Aug 29, 2022
  
  17d7d0ff
- SS: Update README.md; add some line breaks 4*" " at the end of a sentence · cbac45bc
  Sebastian Schwalbe authored Aug 29, 2022
  
  cbac45bc
Aug 27, 2022
- Update URLs and keywords · f6e09b8d
  Wanja Schulze authored Aug 27, 2022
  
  f6e09b8d