Commits · main · OTHgroup / SAMPLE

Mar 10, 2025
- (SH) MAINT changed datetime.UTC to date.timezone.utc for back compatibility · 97b65ddd
  Hollweger, Simon Benjamin authored 4 days ago
  
  97b65ddd
Oct 25, 2024
- (CW) setup: mbdnl k-grid now works properly (also for mbdnl) · e954b12d
  Wachter, Christoph authored 4 months ago
  
  e954b12d
- (CW) setup: set k-grid for mbd-nl explicitly · 7d7f54f6
  Wachter, Christoph authored 4 months ago
  
  7d7f54f6
- (CW) HyperparamterOptimization: fixed some typos · c56e41b5
  Wachter, Christoph authored 4 months ago
  
  c56e41b5
Oct 24, 2024
- (CW) added some documentation to hyperparameter optimization · 52c06a22
  Wachter, Christoph authored 4 months ago
  
  52c06a22
Oct 23, 2024
- (CW) added (experimental) script to optimized hyperparameters · b5dbfb02
  Wachter, Christoph authored 4 months ago
  
  b5dbfb02
- (CW) exchanged deprecated function in unit test · f53da738
  Wachter, Christoph authored 4 months ago
  
  f53da738
Oct 17, 2024
- (CW) replaced deprecated np.NAN with np.nan · fe64b7a1
  Wachter, Christoph authored 4 months ago
  
  fe64b7a1
- (CW) fixed unit tests and basic read and write functionality (can now read empty config set files) · 456dffff
  Wachter, Christoph authored 4 months ago
  
  456dffff
Oct 15, 2024
- (CW) check if unit cell shape is array or tuple · e3bdd066
  Wachter, Christoph authored 4 months ago
  
  e3bdd066
- (CW) removed one tolist() (acted on tuple) · d1d5c32e
  Wachter, Christoph authored 4 months ago
  
  d1d5c32e
- (CW) added tolist() conversion for tuples to make sample futureproof for numpy 2.x · 8dc5d432
  Wachter, Christoph authored 4 months ago
  
  8dc5d432
- (CW) pandas related bugfix for some read and write functionality · 2277b703
  Wachter, Christoph authored 4 months ago
  
  2277b703
Jun 11, 2024
- (CW) keep_axes keyword to in order to access old SAMPLE projects · 93974afb
  Wachter, Christoph authored 9 months ago
  
  93974afb
Feb 27, 2024
- (SH) updated README.md, removed the submodules instructions · a99b30b6
  Hollweger, Simon Benjamin authored 1 year ago
  
  a99b30b6
Feb 19, 2024

Fixed 2 Bugs in the setupCalculation function · 60313c37

richard_berger authored 1 year ago

1.  ensure_adsorbate_after_substrate now also works with configuration SETS.

2. For a single Configuration object the hash is now provided via configuration.getHash(). This ensures that the folder of the calculation matches the hash name

60313c37

Feb 18, 2024
- (CW) attempt to compensate for removed submodule in .woodpecker.yaml · e48cfdbf
  Wachter, Christoph authored 1 year ago
  
  e48cfdbf
- (CW) removed submodules after cherry-picking from codeberg · e95635eb
  Wachter, Christoph authored 1 year ago
  
  e95635eb
- Update .woodpecker.yaml · 9adc8c7d
  lukashoermann authored 1 year ago and Wachter, Christoph committed 1 year ago
  
  9adc8c7d
- Update .woodpecker.yaml · 962f1e92
  lukashoermann authored 1 year ago and Wachter, Christoph committed 1 year ago
  
  962f1e92
- Update .woodpecker.yaml · 06cd772b
  lukashoermann authored 1 year ago and Wachter, Christoph committed 1 year ago
  
  06cd772b
- Update .woodpecker.yaml · 1d377fd0
  lukashoermann authored 1 year ago and Wachter, Christoph committed 1 year ago
  
  1d377fd0
- Update .woodpecker.yaml · 89fd11f2
  lukashoermann authored 1 year ago and Wachter, Christoph committed 1 year ago
  
  89fd11f2
- Update .woodpecker.yaml · 6fcfe106
  lukashoermann authored 1 year ago and Wachter, Christoph committed 1 year ago
  
  6fcfe106
- Update .woodpecker.yaml · d576b401
  lukashoermann authored 1 year ago and Wachter, Christoph committed 1 year ago
  
  d576b401
- Update .woodpecker.yaml · 041fb498
  lukashoermann authored 1 year ago and Wachter, Christoph committed 1 year ago
  
  041fb498
- Update .woodpecker.yaml · 5e9f26f6
  lukashoermann authored 1 year ago and Wachter, Christoph committed 1 year ago
  
  5e9f26f6
- Update sync_repo.yaml, test.yaml, sync_repo.yaml, and 1 more file · 3dd040ed
  lukashoermann authored 1 year ago and Wachter, Christoph committed 1 year ago
  
  3dd040ed
- Update .woodpecker.yaml · 12fbcf6d
  lukashoermann authored 1 year ago and Wachter, Christoph committed 1 year ago
  
  12fbcf6d
- Update test.yaml · ecd355a9
  lukashoermann authored 1 year ago and Wachter, Christoph committed 1 year ago
  
  ecd355a9
- Update .sync_repo.yaml and .test.yaml · cd70d63b
  lukashoermann authored 1 year ago and Wachter, Christoph committed 1 year ago
  
  cd70d63b
- Update sync_repo.yaml and test.yaml · 823e2a45
  lukashoermann authored 1 year ago and Wachter, Christoph committed 1 year ago
  
  823e2a45
- Update .sync_repo.yaml, .test.yaml, sync_repo.yaml, and 1 more file · 018f2b96
  lukashoermann authored 1 year ago and Wachter, Christoph committed 1 year ago
  
  018f2b96
- Update .sync_repo.yaml, .test.yaml, sync_repo.yaml, and 1 more file · 4e03c0e9
  lukashoermann authored 1 year ago and Wachter, Christoph committed 1 year ago
  
  4e03c0e9
- Update .test.yaml · 15075e0a
  lukashoermann authored 1 year ago and Wachter, Christoph committed 1 year ago
  
  15075e0a
- Update .test.yaml and test.yaml · 01bca28f
  lukashoermann authored 1 year ago and Wachter, Christoph committed 1 year ago
  
  01bca28f
- Update .sync_repo.yaml, .woodpecker.yaml, .sync_repo.yaml, and 1 more file · e8f3f833
  lukashoermann authored 1 year ago and Wachter, Christoph committed 1 year ago
  
  e8f3f833
- Update .sync_repo.yaml and .woodpecker.yaml · 9906bdaf
  lukashoermann authored 1 year ago and Wachter, Christoph committed 1 year ago
  
  9906bdaf
- Update .sync_repo.yaml · 41208848
  lukashoermann authored 1 year ago and Wachter, Christoph committed 1 year ago
  
  41208848
- Update .sync_repo.yaml · 906efadd
  lukashoermann authored 1 year ago and Wachter, Christoph committed 1 year ago
  
  906efadd