Commits · json-config · James Graham / pycgtool · GitLab

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Aug 20, 2016
- Fix failing test for json - wrong name · 9effb488
  James Graham authored 8 years ago
  
  9effb488
- Small updates to documentation · d9276aaf
  James Graham authored 8 years ago
  
  d9276aaf
- Add initial parts of tutorial to documentation · d829b696
  James Graham authored 8 years ago
  
  d829b696
- Fix failing test - correct directory name in ff test · 3629be96
  James Graham authored 8 years ago
  
  3629be96
- Clean up forcefield output code · 8d63e582
  James Graham authored 8 years ago
  
  8d63e582
- Match equation in paper for BI - factor 2 and sin · a2f5790f
  James Graham authored 8 years ago
  a2f5790f
- Use float tolerance comparison in itp test · 6bb0458b
  James Graham authored 8 years ago
  6bb0458b
- Add test for itp · d4fabd07
  James Graham authored 8 years ago
  
  d4fabd07
- Added optional empirical correction to bond eqms · 384cfaee
  James Graham authored 8 years ago
  384cfaee
- Force constant infinity if variance zero · e43a88a7
  James Graham authored 8 years ago
  
  e43a88a7
- Fix dummy Numba · 874f8888
  James Graham authored 8 years ago
  
  874f8888
- No longer recreate CG Frame every iteration · 85860812
  James Graham authored 8 years ago
  85860812
- Perf improve for measuring bonds - more numba · 15c953e2
  James Graham authored 8 years ago
  
  15c953e2
- Added tqdm progress bar to Boltzmann Inversion · dd07c2ad
  James Graham authored 8 years ago
  
  dd07c2ad
- Use random sampling instead of step in dump_values · bc82a05e
  James Graham authored 8 years ago
  bc82a05e
- Add tqdm progress bar if available · a7cbc95c
  James Graham authored 8 years ago
  a7cbc95c
- Better error messages if MDTraj can't find Scipy · feb8207f
  James Graham authored 8 years ago
  
  feb8207f
- Skip test_map_only if MDTraj is not present · 6d520fef
  James Graham authored 8 years ago
  6d520fef
- Fixed stopping on first frame - test added · 8964d1d0
  James Graham authored 8 years ago
  8964d1d0
- Added logging to main module · 661ac418
  James Graham authored 8 years ago
  
  661ac418
- Added cleaner handling of Ctrl-C · c02ddb7a
  James Graham authored 8 years ago
  c02ddb7a
- Remove buffered XTC output - keep framewise output · 7cc99cbe
  James Graham authored 9 years ago
  7cc99cbe
- Update and clean documentation · 224917b5
  James Graham authored 9 years ago
  224917b5
- Added output file names to configuration · f94238a4
  James Graham authored 9 years ago
  
  f94238a4
- Added command line arg for xtc output · 50ee2fe1
  James Graham authored 9 years ago
  
  50ee2fe1
- Fixed failing import if mdtraj not present · 0f2ae012
  James Graham authored 9 years ago
  
  0f2ae012
- Working XTC output · 7f1b1ae2
  James Graham authored 9 years ago
  7f1b1ae2
- Most of code in place for XTC writing · f3c1083f
  James Graham authored 9 years ago
  f3c1083f
- Attempt fix for FileNotFoundError not in Py3.2 · c7509ea3
  James Graham authored 9 years ago
  
  c7509ea3
- Better error messages when xtc fails · c8f36bb6
  James Graham authored 9 years ago
  
  c8f36bb6
- Added 'first' bead centering option · da541a0f
  James Graham authored 9 years ago
  da541a0f
May 25, 2016
- Updated JSON parser from PDB2LMP · 249d7b0f
  James Graham authored 9 years ago
  
  249d7b0f
May 13, 2016
- Added JSON converter test · 107a4402
  James Graham authored 9 years ago
  
  107a4402
- Added converter for config->JSON · c128579f
  James Graham authored 9 years ago
  
  c128579f
May 12, 2016
- Documentation and small changes to parsers/json · 96da4ee1
  James Graham authored 9 years ago
  
  96da4ee1
May 11, 2016
- Added missing test data file · 8236405d
  James Graham authored 9 years ago
  
  8236405d
- Working JSON config reader with includes · 9b63e31b
  James Graham authored 9 years ago
  
  9b63e31b
- Investigating JSON config files · 78508b67
  James Graham authored 9 years ago
  
  78508b67
May 09, 2016
- Fixed sanitize.py · ffb87277
  James Graham authored 9 years ago
  ffb87277
May 06, 2016
- Add optional constraint conversion to sanitize.py · fcbb23a1
  James Graham authored 9 years ago
  
  fcbb23a1