Commits · master · James Graham / pycgtool · GitLab

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Jun 15, 2017
- Update FrameReader test to account for changes to box read · 81e23e7b
  James Graham authored 7 years ago
  
  81e23e7b
- Handle trajectories that don't return box dims with MDTraj · 120b1034
  James Graham authored 7 years ago
  
  120b1034
Jun 02, 2017
- Fix name in Travis file · 57932278
  James Graham authored 8 years ago
  
  57932278
- Drop Py3.2 and MDAnalysis Travis tests · ad8ab584
  James Graham authored 8 years ago
  
  ad8ab584
- Add Cython as requirement, because MDTraj needs it to be installed first · e2d11131
  James Graham authored 8 years ago
  
  e2d11131
- MDTraj requires numpy installed before attempting install · fa71cf7c
  James Graham authored 8 years ago
  
  fa71cf7c
- Fix broken pip command for Travis · e8993cd0
  James Graham authored 8 years ago
  
  e8993cd0
- Travis: Add Py3.6, use py.test, use binary numpy/scipy · 0b2e2cdd
  James Graham authored 8 years ago
  
  0b2e2cdd
- Fix failing test with Py3.2 - Exceptions do not have msg · cc073fbf
  James Graham authored 8 years ago
  
  cc073fbf
- Add MDAnalysis FrameReader · 3b333aa8
  James Graham authored 8 years ago
  3b333aa8
May 12, 2017
- Refactor tests for Frame class - no more xfail · fc57e818
  James Graham authored 8 years ago
  
  fc57e818
May 11, 2017
- Add MDAnalysis input reader · 81ed384d
  James Graham authored 8 years ago
  
  81ed384d
- Add factory classmethod to create Frame from FrameReader · 8301ba3e
  James Graham authored 8 years ago
  
  8301ba3e
May 03, 2017
- Add better error messages in two cases · 08b193b3
  James Graham authored 8 years ago
  08b193b3
Apr 27, 2017
- Use GROMACS potential type ids in itp file output · ede6ec50
  James Graham authored 8 years ago
  
  View commits for tag v1.0.1 v1.0.1
  
  ede6ec50
Apr 11, 2017
- Make certain parameters to __init__ functions required where this makes sense · c638290d
  James Graham authored 8 years ago
  
  c638290d
Apr 06, 2017
- Add proper error message if atom is defined multiple times in a single bond · 52f23554
  James Graham authored 8 years ago
  52f23554
- Add proper error message if a config file contains no sections · e41e36b1
  James Graham authored 8 years ago
  
  e41e36b1
Mar 22, 2017
- Add note to readme and documentation about the importance of validation · 577dfc6b
  James Graham authored 8 years ago
  
  577dfc6b
Feb 28, 2017
- Refactor CFG parser - slight API change, now inherits from OrderedDict · edcc2975
  James Graham authored 8 years ago
  
  edcc2975
- Approx 25-30% performance improvement on membrane benchmark from coordinate mapping function · 65765f94
  James Graham authored 8 years ago
  65765f94
Feb 27, 2017
- Use regex for format string processing in FixedFormatUnpacker - fixed xfail in... · 91ccc467
  James Graham authored 8 years ago
  91ccc467
- Use radians internally for angles · ee3f8d56
  James Graham authored 8 years ago
  
  ee3f8d56
Feb 24, 2017
- Give all measured values to FunctionalForm · 7cddfda4
  James Graham authored 8 years ago
  7cddfda4
Feb 22, 2017
- Check for zero division in angle measurement · 8a46225a
  James Graham authored 8 years ago
  
  8a46225a
Feb 21, 2017
- Merge branch 'master' of github.com:jag1g13/pycgtool · f16b8e93
  James Graham authored 8 years ago
  
  f16b8e93
- Added more detail on mapping-only-mode to documentation · 91730d94
  James Graham authored 8 years ago
  
  91730d94
Feb 02, 2017
- Added DOI to README.md · 86db6321
  James Graham authored 8 years ago
  
  86db6321
Jan 04, 2017
- Merge branch 'dww100-tutorial_clarify' · e35c88e4
  James Graham authored 8 years ago
  View commits for tag v1.0.0 v1.0.0
  
  e35c88e4
- Fix typo · 9ad05528
  James Graham authored 8 years ago
  
  9ad05528
- Specify the selections needed in gmx gyrate · c51479c1
  David W. Wright authored 8 years ago
  
  c51479c1
- Change to ensure use of Python script in the tutorial directory · f7383bf0
  David W. Wright authored 8 years ago
  
  f7383bf0
- Edit names of atomistic trajectory files used in validation run · 8db23315
  David W. Wright authored 8 years ago
  
  8db23315
- Add information on the template topology file provided and how to create a... · e0d1dbe7
  David W. Wright authored 8 years ago
  e0d1dbe7
- Correctly format the filenames just added · 32d2d090
  David W. Wright authored 8 years ago
  
  32d2d090
- Edit the tutorial text to agree with the provided atomistic trajectory filenames · 9f88329e
  David W. Wright authored 8 years ago
  
  9f88329e
Dec 16, 2016
- Remove 'exclude' from Frame, Mapping and Bondset · cfc314f3
  James Graham authored 8 years ago
  cfc314f3
- CFG parser use OrderedDict · 5b04798e
  James Graham authored 8 years ago
  5b04798e
- Tidied functional forms code · 08c52fda
  James Graham authored 8 years ago
  
  08c52fda
- Remove empirical_scale and factor_2 from options · ab22ad42
  James Graham authored 8 years ago
  ab22ad42