Commits · ce19f85c7ffe85fa97bc6b9d66a80e2ad3c67abd · tsoc / openmm

30 Jul, 2015 5 commits
- Merge pull request #1063 from peastman/hydrogens · ce19f85c
  peastman authored Jul 30, 2015
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When calling addHydrogens() without a ForceField, improve positioning of hydrogens
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  ce19f85c
- When calling addHydrogens() without a ForceField, improve positioning of hydrogens · ebe757dd
  peastman authored Jul 30, 2015
  
  ebe757dd
- Merge pull request #1062 from jchodera/fix-tests-2 · a8e21c5b
  peastman authored Jul 30, 2015
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Fix issue with test type casting.
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  a8e21c5b
- Fix issue with test type casting. · 297da7b2
  John Chodera (MSKCC) authored Jul 29, 2015
  
  297da7b2
- Merge pull request #1061 from jchodera/add-jenkins-badges · 9b345f2d
  peastman authored Jul 29, 2015
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Badging update
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  9b345f2d
29 Jul, 2015 9 commits
- Moved badges to their own section. · 3b31a1f9
  Chodera authored Jul 29, 2015
  
  3b31a1f9
- Minor tweak. · d2a54821
  Chodera authored Jul 29, 2015
  
  d2a54821
- Badging update. · 13eed794
  Chodera authored Jul 29, 2015
  
  13eed794
- Merge pull request #1059 from jchodera/add-jenkins-badges · b32e5832
  peastman authored Jul 29, 2015
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Added badges for Jenkins openmm-dev conda package builds.
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  b32e5832
- Merge pull request #1057 from peastman/optimize · 36589f7c
  peastman authored Jul 29, 2015
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Very minor optimizations
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  36589f7c
- Added badges for Jenkins openmm-dev conda package builds. · fbd23d2f
  Chodera authored Jul 29, 2015
  
  fbd23d2f
- Very minor optimizations · ef627240
  peastman authored Jul 29, 2015
  
  ef627240
- Merge pull request #1056 from peastman/perdof · 6431f0ac
  peastman authored Jul 29, 2015
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Optimizations to custom integrator
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  6431f0ac
- Optimizations to custom integrator · c744444a
  peastman authored Jul 29, 2015
  
  c744444a
28 Jul, 2015 1 commit
- Merge pull request #1055 from peastman/clone · 637de3d3
  peastman authored Jul 28, 2015
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Implemented cloning of objects by serialization
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  637de3d3
27 Jul, 2015 1 commit
- Implemented cloning of objects by serialization · a707b2b4
  peastman authored Jul 27, 2015
  
  a707b2b4
24 Jul, 2015 10 commits
- Merge pull request #1051 from peastman/ffterror · bf7efca6
  peastman authored Jul 24, 2015
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Fixed potential compilation error in CUDA FFT
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  bf7efca6
- Merge pull request #1048 from peastman/flowcontrol · 5b074f80
  peastman authored Jul 24, 2015
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CustomIntegrator supports if and while blocks
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  5b074f80
- Merge pull request #1050 from peastman/winimport · c095bb58
  peastman authored Jul 24, 2015
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Added missing Windows imports
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  c095bb58
- Fixed potential compilation error in CUDA FFT · 3fd5e2c5
  Peter Eastman authored Jul 24, 2015
  
  3fd5e2c5
- Added missing Windows imports · 48c77012
  peastman authored Jul 24, 2015
  
  48c77012
- Merge pull request #1049 from peastman/sphinx · 363406d1
  peastman authored Jul 24, 2015
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Workaround for a change in Sphinx 1.3 that broke the autonumber extension
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  363406d1
- Merge pull request #1025 from rmcgibbo/docstring · 2fb0dbf4
  peastman authored Jul 24, 2015
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MAINT: Docstrings
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  2fb0dbf4
- Workaround for a change in Sphinx 1.3 that broke the autonumber extension · 3af6d382
  peastman authored Jul 24, 2015
  
  3af6d382
- merge · 1ebe88ba
  Robert McGibbon authored Jul 24, 2015
  
  1ebe88ba
- Merge pull request #1030 from peastman/groupcutoff · a37dbc96
  peastman authored Jul 24, 2015
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Different force groups can have different cutoffs
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  a37dbc96
20 Jul, 2015 1 commit
- Bug fix: merging two per-DOF steps could prevent global values from being propagated to the GPU · c114f2fe
  peastman authored Jul 20, 2015
  
  c114f2fe
17 Jul, 2015 1 commit
- OpenCL CustomIntegrator supports if and while blocks · 9ddded35
  peastman authored Jul 17, 2015
  
  9ddded35
16 Jul, 2015 4 commits
- CUDA CustomIntegrator supports if and while blocks · 506908ce
  peastman authored Jul 16, 2015
  
  506908ce
- Lots of cleanup to CUDA CustomIntegrator · 0360c770
  peastman authored Jul 16, 2015
  
  0360c770
- Began overhaul of CUDA CustomIntegrator in preparation for supporting flow control · 59c809c0
  peastman authored Jul 16, 2015
  
  59c809c0
- Merge pull request #1033 from jchodera/openmm-63-beta2 · 23fa9d95
  peastman authored Jul 16, 2015
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Changes to Jenkins build scripts for OpenMM 6.3
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  23fa9d95
15 Jul, 2015 1 commit
- Merge pull request #1037 from peastman/ccma · bdd0267d
  peastman authored Jul 14, 2015
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Fixed error in constructing CCMA matrix
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  bdd0267d
14 Jul, 2015 3 commits
- Fixed error in constructing CCMA matrix · 3cf4e73a
  peastman authored Jul 14, 2015
  
  3cf4e73a
- Modified __version__ in setup.py to automatically pick up appropriate version numbers. · fbfb8097
  John Chodera (MSKCC) authored Jul 14, 2015
  
  fbfb8097
- Changed source install manifest to allow us to pick from source distro or... · 88fa7542
  John Chodera (MSKCC) authored Jul 13, 2015
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Changed source install manifest to allow us to pick from source distro or compiled (install/) output.
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  88fa7542
13 Jul, 2015 3 commits
- Reference implementation of flow control in CustomIntegrator · 44b96f0c
  peastman authored Jul 13, 2015
  
  44b96f0c
- Added scripts for source packaging. · 4543bca2
  John Chodera (MSKCC) authored Jul 13, 2015
  
  4543bca2
- Updated setup.py __version__ to 6.3 · d3b4044e
  John Chodera (MSKCC) authored Jul 13, 2015
  
  d3b4044e
12 Jul, 2015 1 commit
- Update packaging preparation scripts to use latest miniconda. · a1edc08c
  John Chodera (MSKCC) authored Jul 12, 2015
  
  a1edc08c