Commits · 0.3.0 · Fragment Quantum Chemistry / Conformer

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Apr 29, 2025
- Adds test case for non-overlapping SystemRecords · 9d4b033b
  Dustin Broderick authored Apr 29, 2025
  
  View commits for tag 0.3.0 0.3.0
  
  9d4b033b
Apr 22, 2025
- Merge branch 'no_xarray' into 'main' · 5add7175
  Dustin Broderick authored Apr 22, 2025
  5add7175
- Removes XArray · 54784dca
  Dustin Broderick authored Apr 22, 2025
  
  54784dca
Apr 18, 2025
- Allows string-based selection of metric for atom distance matrices · 21cd025a
  Dustin Broderick authored Apr 18, 2025
  
  21cd025a
- Adds multiple records · 4d909f25
  Dustin Broderick authored Apr 18, 2025
  
  4d909f25
Mar 30, 2025
- Updates unsaved calcualtions · 2895918d
  Dustin Broderick authored Mar 29, 2025
  
  2895918d
Mar 26, 2025
- Properties bug fix · 2adc0bf7
  Dustin Broderick authored Mar 26, 2025
  
  2adc0bf7
Mar 25, 2025
- Small consistency changes · 5baf7b21
  Dustin Broderick authored Mar 25, 2025
  
  5baf7b21
Mar 24, 2025
- Removes testing custing code from migration · 334a3082
  Dustin Broderick authored Mar 24, 2025
  
  334a3082
Mar 17, 2025
- It seems "search" at the index level is a reserved word · 73101ded
  Dustin Broderick authored Mar 17, 2025
  
  73101ded
- Simplifies docs structure · 61171673
  Dustin Broderick authored Mar 17, 2025
  
  61171673
- Moves api_reference docs to api-reference · 1719b7f8
  Dustin Broderick authored Mar 17, 2025
  
  1719b7f8
Mar 14, 2025
- CI updates · 53ba84e8
  Dustin Broderick authored Mar 14, 2025
  
  53ba84e8
- CI no longer double publishes to PyPITest · 5bdfdd14
  Dustin Broderick authored Mar 14, 2025
  5bdfdd14
- Merge branch 'main' of gitlab.com:fragment-qc/conformer · 76f8e021
  Dustin Broderick authored Mar 14, 2025
  
  76f8e021
- Merge branch 'autodeploy' into 'main' · 14599167
  Dustin Broderick authored Mar 14, 2025
  View commits for tag 0.2.1 0.2.1
  
  14599167
- PyPI Autodeploy · 87fb7c33
  Dustin Broderick authored Mar 14, 2025
  
  87fb7c33
- Adds setuptools-scm configuration for automatic versioning · ebd49443
  Dustin Broderick authored Mar 14, 2025
  
  ebd49443
Mar 13, 2025
- minor updates to PDB reader · c6bafcdf
  Dustin Broderick authored Mar 13, 2025
  
  c6bafcdf
- Updates registry URL · c4c6bf5c
  Dustin Broderick authored Mar 13, 2025
  
  c4c6bf5c
- Switches to pre-built container · 874da09d
  Dustin Broderick authored Mar 13, 2025
  
  874da09d
- SystemMatrixs are now type-stable! · 30497ca1
  Dustin Broderick authored Mar 13, 2025
  
  30497ca1
- Adds history file with release notes · ac66590b
  Dustin Broderick authored Mar 13, 2025
  
  ac66590b
- Adds migration to fix matrix data in existing projects · 6990eded
  Dustin Broderick authored Mar 13, 2025
  
  6990eded
- Fixes bug with swapping systems in records · 85989630
  Dustin Broderick authored Mar 13, 2025
  
  85989630
Mar 11, 2025
- Fixes bug with uncannized systems being stored in the database · e2caaa1a
  Dustin Broderick authored Mar 11, 2025
  
  e2caaa1a
- Merge branch 'sys_mat_propBF' into 'main' · 09eedda5
  Dustin Broderick authored Mar 11, 2025
  09eedda5
- XArray alignment issues bug fix · 2773acf0
  Dustin Broderick authored Mar 11, 2025
  
  2773acf0
Mar 10, 2025
- Increases num parallel calc. Adds stack trace to failed jobs · 0bab03ff
  Dustin Broderick authored Mar 10, 2025
  
  0bab03ff
Mar 07, 2025
- Formatting · 38ea11e9
  Dustin Broderick authored Mar 07, 2025
  
  38ea11e9
- Bug fixes and testing for distance matrix code · c9856b73
  Dustin Broderick authored Mar 07, 2025
  
  c9856b73
- Version bump · 4eb63825
  Dustin Broderick authored Mar 07, 2025
  
  4eb63825
- Merge branch 'pdb_fragmenter' into 'main' · d9e7d887
  Dustin Broderick authored Mar 07, 2025
  d9e7d887
- PDB Fragmenter Improvements · 94303628
  Dustin Broderick authored Mar 07, 2025
  
  94303628
- Merge branch 'search' into 'main' · cc9e3814
  Dustin Broderick authored Mar 07, 2025
  cc9e3814
- Subsystem Search · f03859f9
  Dustin Broderick authored Mar 07, 2025
  
  f03859f9
Feb 18, 2025
- Documentation updet · 3113f775
  Dustin Broderick authored Feb 18, 2025
  
  3113f775
Jan 28, 2025
- Update auto-optimizing for Projects · 55942b69
  Dustin Broderick authored Jan 28, 2025
  
  55942b69
Jan 27, 2025
- Tunes Covalent Comps ionic radii · af7621e7
  Dustin Broderick authored Jan 27, 2025
  
  af7621e7
Jan 24, 2025
- Decreases bonding graph scale from 10% to 5% due to problems with CL · 79059eb1
  Dustin Broderick authored Jan 24, 2025
  
  79059eb1