Commits · f1aac9e02c6ae71228a6e4b4a234dba471e64813 · tsoc / openmm

24 Apr, 2020 4 commits
- Debugging · f1aac9e0
  peastman authored Apr 23, 2020
  
  f1aac9e0
- Debugging · 912eebf2
  peastman authored Apr 23, 2020
  
  912eebf2
- Debugging · 3a7095bc
  peastman authored Apr 23, 2020
  
  3a7095bc
- Another attempt at building cmake from source · 22d32d6a
  peastman authored Apr 23, 2020
  
  22d32d6a
23 Apr, 2020 12 commits
- Debugging · 01508580
  peastman authored Apr 23, 2020
  
  01508580
- Try putting block back in a bit at a time · 5a4be9aa
  peastman authored Apr 23, 2020
  
  5a4be9aa
- Try commenting out block · a28e938d
  peastman authored Apr 23, 2020
  
  a28e938d
- Trying to get travis to build · c5aa516c
  peastman authored Apr 23, 2020
  
  c5aa516c
- Fixed syntax error · 7c4101b3
  peastman authored Apr 23, 2020
  
  7c4101b3
- Trying building cmake from source · 43406459
  peastman authored Apr 23, 2020
  
  43406459
- Fixed syntax error · 0cf05435
  peastman authored Apr 23, 2020
  
  0cf05435
- Trying to get recent cmake · 42a0811a
  peastman authored Apr 23, 2020
  
  42a0811a
- Do not use ccache on ARM and PPC · 7a933ca7
  peastman authored Apr 23, 2020
  
  7a933ca7
- Use built in cmake · d44f0c3f
  peastman authored Apr 23, 2020
  
  d44f0c3f
- Added CI builds for PPC and ARM · 6766c0b2
  peastman authored Apr 23, 2020
  
  6766c0b2
- Merge pull request #2651 from peastman/checkpoint · 62394b00
  peastman authored Apr 23, 2020
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CustomIntegrator variables are saved to checkpoints
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  62394b00
21 Apr, 2020 1 commit
- CustomIntegrator variables are saved to checkpoints · 2b9ef981
  peastman authored Apr 21, 2020
  
  2b9ef981
20 Apr, 2020 1 commit
- Merge pull request #2615 from YevChern/master · fde2ca6d
  peastman authored Apr 20, 2020
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Fix for CharmmPsfFile parser constrains with CHARMM TIP3 water topology
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  fde2ca6d
19 Apr, 2020 1 commit
- Allow rounding errors in constrain distance comparison · 53de9f14
  YevChern authored Apr 19, 2020
  
  53de9f14
18 Apr, 2020 1 commit
- Make CharmmPsfFile ignore H-H water bond that is required for rigid water with... · 250e8699
  YevChern authored Apr 18, 2020
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Make CharmmPsfFile ignore H-H water bond that is required for rigid water with original CHARMM implementation of constrains.
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  250e8699
14 Apr, 2020 2 commits
- Merge pull request #2644 from peastman/cmap · 7bf58d51
  peastman authored Apr 14, 2020
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Fixed an edge condition that could cause errors in CMAPTorsionForce
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  7bf58d51
- Fixed an edge condition that could cause errors in CMAPTorsionForce · 09d17766
  peastman authored Apr 14, 2020
  
  09d17766
13 Apr, 2020 2 commits
- Merge pull request #2642 from giacomofiorin/mingw-m-pi · e703f76f
  peastman authored Apr 13, 2020
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Lepton: define M_PI if needed with MingW (in addition to MSVC)
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  e703f76f
- Lepton: define M_PI if needed with MingW (in addition to MSVC) · f2bb414f
  Giacomo Fiorin authored Apr 13, 2020
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See https://github.com/lammps/lammps/pull/1992
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  f2bb414f
10 Apr, 2020 2 commits
- Merge pull request #2639 from peastman/dof · e4a743ad
  peastman authored Apr 10, 2020
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Improved counting of degrees of freedom
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  e4a743ad
- Improved counting of degrees of freedom · 954b7fc6
  peastman authored Apr 10, 2020
  
  954b7fc6
09 Apr, 2020 1 commit
- Merge pull request #2631 from peastman/sort · 089384df
  peastman authored Apr 09, 2020
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Fixed errors in sorting on some AMD GPUs
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  089384df
03 Apr, 2020 1 commit
- Fixed errors in sorting on some AMD GPUs · 0297d2f0
  peastman authored Apr 03, 2020
  
  0297d2f0
01 Apr, 2020 5 commits
- Merge pull request #2626 from mark-mb/jama · 7c7dc751
  peastman authored Apr 01, 2020
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Update JAMA to version 1.0.3
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  7c7dc751
- Merge pull request #2619 from mark-mb/master · d72de0c7
  peastman authored Apr 01, 2020
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ARM64 support
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  d72de0c7
- Update JAMA to version 1.0.3 · cdc8d9dc
  Marc Marí authored Mar 29, 2020
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Adapted from https://math.nist.gov/javanumerics/jama/
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  cdc8d9dc
- Merge pull request #2625 from peastman/drudemass · 6fcb3b29
  peastman authored Apr 01, 2020
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Added drudeMass argument for setting mass of Drude particles
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  6fcb3b29
- Increased default mass for Drude particles · 66b697f4
  peastman authored Mar 31, 2020
  
  66b697f4
31 Mar, 2020 3 commits
- Added drudeMass argument for setting mass of Drude particles · 2ca67c5c
  peastman authored Mar 31, 2020
  
  2ca67c5c
- Merge pull request #2623 from peastman/patches · 3ef272df
  peastman authored Mar 31, 2020
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Changes to support CHARMM polarizable force field
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  3ef272df
- Patches can define virtual sites · ac6f8942
  peastman authored Mar 31, 2020
  
  ac6f8942
30 Mar, 2020 4 commits
- Fixed errors in adding extra particles with patches · a8bc6f65
  peastman authored Mar 30, 2020
  
  a8bc6f65
- Merge pull request #2620 from RasmusWL/fixup-2616 · 9e75b226
  peastman authored Mar 30, 2020
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Fix bug in __ne__ implementation from #2616
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  9e75b226
- Prefer `not self == other` when defining __ne__ in Python · c8bd6392
  Rasmus Wriedt Larsen authored Mar 30, 2020
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Apparently it is the slightly more correct way of doing thigns, as explained in
https://stackoverflow.com/a/30676267/538973
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  c8bd6392
- Fix 'too many arguments' bug in #2616 · 635e7914
  Rasmus Wriedt Larsen authored Mar 30, 2020
  
  635e7914