Commits · 5cef29ce8d4e17b6d0f9fd8a3c6cc1669ca0ba2b · tsoc / openmm

04 Nov, 2019 1 commit
- Small fix for travis, make NHC public and add serialization code · 5cef29ce
  Andy Simmonett authored Nov 04, 2019
  
  5cef29ce
01 Nov, 2019 2 commits
- Add python interface tests · 9f46a7fc
  Andy Simmonett authored Nov 01, 2019
  
  9f46a7fc
- Clean up NHC interface and fix bug in swig generator · b3be7aec
  Andy Simmonett authored Nov 01, 2019
  
  b3be7aec
25 Oct, 2019 2 commits
- Remove file accidentally included in previous commit · 75104c41
  Andy Simmonett authored Oct 25, 2019
  
  75104c41
- Implement NHC for OpenCL platform · 98f73120
  Andy Simmonett authored Oct 25, 2019
  
  98f73120
24 Oct, 2019 20 commits
- Apply changes suggested during review · 80e1b66f
  Andy Simmonett authored Oct 24, 2019
  
  80e1b66f
- Remove system from NHC constructor · cf1d38d8
  Andy Simmonett authored Oct 24, 2019
  
  cf1d38d8
- Correct CUDA NHC implementation · cca3e11a
  Andy Simmonett authored Aug 27, 2019
  
  cca3e11a
- Start implementing changes from review - CUDA broken · 50efef13
  Andy Simmonett authored Aug 14, 2019
  
  50efef13
- Minor cleanup, make chain propagation private · 3251d4e4
  Andy Simmonett authored May 30, 2019
  
  3251d4e4
- Add Drude Nose-Hoover capability, with tests · f5df1076
  Andy Simmonett authored May 29, 2019
  
  f5df1076
- Nose-Hoover chain no longer derives from Force · 182f7f15
  Andy Simmonett authored May 22, 2019
  
  182f7f15
- Initial infrastructure for DrudeVelocityVerletIntegrator · ddaa3664
  Andy Simmonett authored May 20, 2019
  
  ddaa3664
- Fix mixed precision bead propagation · 388704e7
  Andy Simmonett authored May 17, 2019
  
  388704e7
- Nose-Hoover working on CUDA · 6307eb0d
  Andy Simmonett authored May 16, 2019
  
  6307eb0d
- Nose-Hoover chain propagation works on CUDA · 799d4b1f
  Andy Simmonett authored May 14, 2019
  
  799d4b1f
- Add Nose-Hoover chain serialization on CUDA · 6278ef5f
  Andy Simmonett authored May 14, 2019
  
  6278ef5f
- Replaced Nose-Hoover chain label by chain ID · d0a8058d
  Andy Simmonett authored May 14, 2019
  
  d0a8058d
- Add missing header files to VelocityVerlet test · 6343be0a
  Andy Simmonett authored May 14, 2019
  
  6343be0a
- Add virtual site test to VelocityVerlet tests · 216a56bd
  Andy Simmonett authored May 14, 2019
  
  216a56bd
- Add Cuda velocity verlet implementation, correct virtual site computation · 6ed75b19
  Andy Simmonett authored May 13, 2019
  
  6ed75b19
- Fix bug in NHC propagation, tests all pass · 63a9e6c2
  Andy Simmonett authored May 11, 2019
  
  63a9e6c2
- Harmonic oscillator works for Nose-Hoover thermostat · 55ff3ecd
  Andy Simmonett authored May 10, 2019
  
  55ff3ecd
- Clean up implementation of NHC, add propagator test · d12f9f89
  Andy Simmonett authored May 10, 2019
  
  d12f9f89
- Initial velocity verlet, with some nose hoover implementation · c692624f
  Andy Simmonett authored May 08, 2019
  
  c692624f
23 Oct, 2019 2 commits
- Merge pull request #2441 from peastman/clplatform · 7a02c59b
  peastman authored Oct 23, 2019
```
Do not register OpenCL platform if no implementations are available
```
  7a02c59b
- Do not register OpenCL platform if no implementations are available · 7439189b
  peastman authored Oct 23, 2019
  
  7439189b
21 Oct, 2019 3 commits
- Merge pull request #2437 from peastman/license · 138de127
  peastman authored Oct 21, 2019
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Added L-BFGS to licenses file
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  138de127
- Added L-BFGS to licenses file · 286548df
  peastman authored Oct 21, 2019
  
  286548df
- Merge pull request #2429 from peastman/lonepair · 318ba800
  peastman authored Oct 21, 2019
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Fixed range error when adding lone pairs from PSF file
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  318ba800
17 Oct, 2019 2 commits
- Fixed range error when adding lone pairs from PSF file · 4f437591
  peastman authored Oct 17, 2019
  
  4f437591
- Updated Appveyor VM (#2428) · ecae836c
  peastman authored Oct 17, 2019
  
  ecae836c
14 Oct, 2019 1 commit
- Merge pull request #2425 from JoaoRodrigues/fix_addMembrane_large · 33139935
  peastman authored Oct 14, 2019
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Fixes addMembrane for large(r) systems
```
  33139935
12 Oct, 2019 3 commits
- Forgot to undo my test optimization... · 94d6275b
  joaorodrigues authored Oct 12, 2019
  
  94d6275b
- Modified test_addMembrane to be more thorough and use a realistic system. · 3a09cfe6
  joaorodrigues authored Oct 12, 2019
  
  3a09cfe6
- Lipid res. numbs. are now incremental, not read from patch PDB · e7a47007
  joaorodrigues authored Oct 12, 2019
  
  e7a47007
10 Oct, 2019 1 commit
- Merge pull request #2423 from JoaoRodrigues/fix_pdbx_writer_inscode · 4d4e349b
  peastman authored Oct 10, 2019
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Fixes writing PDBx/mmCIF files with blank residue insertion codes.
```
  4d4e349b
09 Oct, 2019 2 commits
- Added test to check for proper read/write of PDBx/mmCIF files · 25ff85b7
  joaorodrigues authored Oct 09, 2019
  
  25ff85b7
- Fixes writing invalid PDBx/mmCIF files when residue insertion codes are blank... · 29d05aa7
  joaorodrigues authored Oct 09, 2019
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Fixes writing invalid PDBx/mmCIF files when residue insertion codes are blank (not empty) in Topology
```
  29d05aa7
08 Oct, 2019 1 commit
- Merge pull request #2421 from dotsdl/feature-add_unit_hartree · df12b67a
  peastman authored Oct 08, 2019
```
Added hartree unit (addresses #2419)
```
  df12b67a