Commits · 1.0.0 · Max Pinheiro Jr / ULaMDyn · GitLab

Oct 26, 2024
- feat(ci): introduce CI workflow for version bump, build, and release automation · e444bc52
  Max Pinheiro Jr authored Oct 26, 2024
  View commits for tag 1.0.0 1.0.0
  
  e444bc52
Oct 19, 2024
- chore(ci): add GitLab CI integration with version bump step, and release · 94ad0cb9
  Max Pinheiro Jr authored Oct 19, 2024
  
  94ad0cb9
- Merge branch 'deploy_pipeline' into 'master' · 52fd00fd
  Max Pinheiro Jr authored Oct 19, 2024
  52fd00fd
- chore(ci): add GitLab CI integration with version bump step, and release · 3dbbc6ea
  Max Pinheiro Jr authored Oct 19, 2024
  
  3dbbc6ea
Oct 06, 2024
- Merge branch 'linter_refactor' into 'master' · ab72ead8
  Max Pinheiro Jr authored Oct 06, 2024
  ab72ead8
- feat: code refactoring for PEP8 alignment & first implementation of CI pipeline for lint checking. · 00b2787c
  Max Pinheiro Jr authored Oct 06, 2024
  
  00b2787c
Sep 02, 2024
- Merge branch 'NX-interface-updates' into 'master' · f0801272
  Max Pinheiro Jr authored Sep 02, 2024
  f0801272
- feat: update functions for compatibility with NX (NS and CS) outputs · 5001206f
  Rafael Souza authored Sep 02, 2024 and Max Pinheiro Jr committed Sep 02, 2024
  
  5001206f
- fix: update functions due to deprecation in latest Numpy versions · 694fa806
  Max Pinheiro Jr authored Sep 02, 2024
  
  694fa806
Aug 30, 2024
- build : add folders to gitignore · 80ca42bb
  Rafael Souza authored Aug 30, 2024
  
  80ca42bb
- fix : deal with deprecated np.mat -> np.asmatrix · 76be9ce1
  Rafael Souza authored Aug 30, 2024
  
  76be9ce1
- fix : calling align geoms as a function · 09e74c8c
  Rafael Souza authored Aug 30, 2024
  
  09e74c8c
- fix : calling kurt from a series (df column) instead of whole dataframe · 59875acc
  Rafael Souza authored Aug 30, 2024
  
  59875acc
- fix : deal with deprecated np.int -> np.int64 · 91d41a7e
  Rafael Souza authored Aug 30, 2024
  
  91d41a7e
Aug 29, 2024
- chore: Refactor package configuration for better development · 319dda88
  Max Pinheiro Jr authored Aug 29, 2024
  
  319dda88
Aug 25, 2024
- Refactor package structure for better development · a9a299cb
  Max Pinheiro Jr authored Aug 25, 2024
  
  a9a299cb
Oct 23, 2023
- Merge branch 'units' into 'master' · 3547f092
  Max Pinheiro Jr authored Oct 23, 2023
  3547f092
Oct 07, 2023
- Update file save_xyz.py · b09ba779
  Matheus Bispo authored Oct 07, 2023
  
  b09ba779
- Update 3 files · 07247c37
  Matheus Bispo authored Oct 07, 2023
  07247c37
- Merge branch 'master' into 'master' · ae13be70
  Max Pinheiro Jr authored Oct 07, 2023
  ae13be70
Oct 06, 2023
- bugfix: occupation was not summing to 1 · 1bb64749
  Rafael Souza authored Oct 06, 2023
  1bb64749
- bugfix: exra timesteps at hopping time · d517e571
  Rafael Souza authored Oct 06, 2023
  d517e571
Oct 02, 2023
- Bugfix on save_xyz · cadc9c58
  Matheus Bispo authored Oct 02, 2023
  
  cadc9c58
Sep 23, 2023
- data_loader output now contains distance units info · b61acb9c
  Matheus Bispo authored Sep 23, 2023
  
  b61acb9c
- save_xyz output now contains units info · 0719c6b3
  Matheus Bispo authored Sep 23, 2023
  
  0719c6b3
Sep 07, 2023
- Merge branch 'master' into 'master' · 350c28f1
  Max Pinheiro Jr authored Sep 07, 2023
  350c28f1
Sep 04, 2023
- bug fix · a8bbac1e
  Rafael Souza authored Sep 04, 2023
  a8bbac1e
Jun 28, 2023
- First release · b6f5ead4
  Max Pinheiro Jr authored Jun 28, 2023
  b6f5ead4
Jun 14, 2023
- New feature: Normal mode analysis added to the command-line interface. · c4119d8e
  Max Pinheiro Jr authored Jun 14, 2023
  
  c4119d8e
Jun 05, 2023
- Major addition: The Normal Mode analysis is now available in the Python... · 1a1d5c1f
  Max Pinheiro Jr authored Jun 05, 2023
  1a1d5c1f
Jun 02, 2023
- Bug fix: Explicit declaration of integer or float type in the new version of... · 960bd64c
  Max Pinheiro Jr authored Jun 02, 2023
  960bd64c
May 31, 2023
- New feature: · b5646071
  Max Pinheiro Jr authored May 31, 2023
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May 19, 2023
- New feature: module added to the unsupervised subpackage to perform geometry... · 34f1389e
  Max Pinheiro Jr authored May 19, 2023
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Apr 05, 2023
- Major new features: · d53c92ba
  Max Pinheiro Jr authored Apr 05, 2023
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Mar 23, 2023
- New feature: The Cremer-Pople analysis now provide methods to determine the... · 476ab8c7
  Max Pinheiro Jr authored Mar 23, 2023
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Mar 08, 2023
- Change in the wrapper function save_xyz: the gradients are now exported in Hartree/Angstrom. · a6a43153
  Max Pinheiro Jr authored Mar 08, 2023
  
  a6a43153
Feb 17, 2023
- Bug fix: create_stats() method was trying to save the hoppings dataset even... · 078d414b
  Max Pinheiro Jr authored Feb 17, 2023
  078d414b
- Bug fix: the oscillator strength function for h5 files was not working... · a04c5d19
  Max Pinheiro Jr authored Feb 17, 2023
  a04c5d19
Feb 14, 2023
- Changed the default for the number of initializations in K-Means (500 -> 100) · e2521af5
  Max Pinheiro Jr authored Feb 14, 2023
  
  e2521af5
- Bug fix in the create_stats method of statistics.py module. The descriptor... · d83a21a6
  Max Pinheiro Jr authored Feb 14, 2023
  d83a21a6