Commits · 0.2.1 · Fragment Quantum Chemistry / Conformer

Browse files

Mar 14, 2025
- 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
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
Jan 23, 2025
- Fixes issue with annonymous stages being re-added on strategy add · 339d215e
  Dustin Broderick authored Jan 23, 2025
  
  339d215e
- Merge branch 'main' of gitlab.com:fragment-qc/conformer · 1fc63d8d
  Dustin Broderick authored Jan 23, 2025
  
  1fc63d8d
Jan 21, 2025
- Merge branch 'capper_update' into 'main' · 072ea99b
  Dustin Broderick authored Jan 21, 2025
  072ea99b
- Updates CI pipelines · e027fa39
  Dustin Broderick authored Jan 21, 2025
  
  e027fa39
Jan 16, 2025
- Version Bump · 4636885f
  Dustin Broderick authored Jan 16, 2025
  
  4636885f
Jan 09, 2025
- formatting · efec18b7
  Dustin Broderick authored Jan 09, 2025
  
  efec18b7
- adds test for error accumulation in records · 145bec28
  Dustin Broderick authored Jan 09, 2025
  
  145bec28
Oct 30, 2024
- Systems bug fix · 4c7d312e
  Dustin Broderick authored Oct 30, 2024
  
  4c7d312e
Oct 29, 2024
- Does not run extractors on a None context · 71b83608
  Dustin Broderick authored Oct 29, 2024
  
  71b83608
Oct 17, 2024
- Adds better error reporting for migrations · a9395cf8
  Dustin Broderick authored Oct 17, 2024
  
  a9395cf8
Oct 07, 2024
- Adds difference method to system module · 03d9e5e1
  Dustin Broderick authored Oct 07, 2024
  
  03d9e5e1
- Merge branch 'main' of gitlab.com:fragment-qc/conformer · 43cdc24d
  Dustin Broderick authored Oct 07, 2024
  
  43cdc24d
- Merge branch 'main' into 'main' · 7f01abd3
  Dustin Broderick authored Oct 07, 2024
  7f01abd3
- Refactors stage reconstitution code · 20775b83
  Dustin Broderick authored Oct 07, 2024
  
  20775b83
Sep 30, 2024
- Version bump · f53ad61f
  Dustin Broderick authored Sep 30, 2024
  
  f53ad61f
- Refactors stage reconstitution code · 9322e640
  Dustin Broderick authored Sep 30, 2024
  9322e640