Commits · 7f1dd6a35e4b404959a2671c0931f25cb3f1882b · tsoc / openmm

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12 Nov, 2019 1 commit
- Add CUDA and OpenCL hardwall constraints and Drude integration with serialization · 7f1dd6a3
  Andy Simmonett authored Nov 12, 2019
  
  7f1dd6a3
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
24 Oct, 2019 3 commits
- Start implementing changes from review - CUDA broken · 50efef13
  Andy Simmonett authored Aug 14, 2019
  
  50efef13
- 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
30 Sep, 2019 1 commit
- Add ability to enforce units on input arguments · c1e5ec2f
  peastman authored Sep 30, 2019
  
  c1e5ec2f
10 Sep, 2019 1 commit
- Added max step size option to variable step size integrators · 0620a02f
  peastman authored Sep 10, 2019
  
  0620a02f
19 Aug, 2019 1 commit

Fixed units in swigInputConfig.py for new Alchemical AMOEBA vdW methods... · 612fc60b

Michael Schnieders authored Aug 19, 2019

Fixed units in swigInputConfig.py for new Alchemical AMOEBA vdW methods exposed in the OpenMM API; implemented the getDefaultParameters() on the AmoebaVdwForceImpl to return 1.0 for AmoebaVdwAlpha; Use AmoebaVdwForce::Lambda() to refer to this parameter rather than the String AmoebaVdwAlpha

612fc60b

05 Jul, 2019 1 commit
- Optimized conversion of 1D Numpy array to C++ vector<double> · 71b24fad
  peastman authored Jul 05, 2019
  
  71b24fad
29 Apr, 2019 1 commit
- Optimized setPositions() from Python · a7bc22fb
  Peter Eastman authored Apr 29, 2019
  
  a7bc22fb
09 Apr, 2019 1 commit

Created HippoNonbondedForce (#2296) · 1eec1e15

peastman authored Apr 09, 2019

* Created API for HIPPO force field

* Beginning of reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Completed reference of HIPPO with no cutoff

* Beginning cutoffs/PME for reference implementation of HIPPO

* Continuing PME for reference implementation of HIPPO

* Continuing PME for reference implementation of HIPPO

* Continuing PME for reference implementation of HIPPO

* Completed reference implementation of HIPPO

* Cleanup and optimization to HIPPO reference

* Further cleanup to HIPPO

* Combined direct space interactions into a single loop

* Compute direct space interactions in quasi-internal frame

* Beginning of CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Finished CUDA implementation of HIPPO

* More features and test cases for HippoNonbondedForce

* Serialization and Python API for HippoNonbondedForce

* Fixed sign error in computing forces

1eec1e15

23 Jul, 2018 1 commit
- Fixed bug in Python wrapper · f3437eec
  peastman authored Jul 23, 2018
  
  f3437eec
16 Mar, 2018 1 commit
- Fixed error in SWIG wrapper for CustomIntegrator.addTabulatedFunction() · e193f9d8
  peastman authored Mar 16, 2018
  
  e193f9d8
23 Jan, 2018 1 commit
- Fixed problems related to RMSDForce · 9701ed09
  Peter Eastman authored Jan 23, 2018
  
  9701ed09
06 Sep, 2017 1 commit
- getTabulatedFunction() returns correct subclass · 1763045b
  peastman authored Sep 06, 2017
  
  1763045b
25 Aug, 2017 1 commit
- Revert changes that caused segfault · c6116ba4
  peastman authored Aug 25, 2017
  
  c6116ba4
09 Aug, 2017 1 commit
- CompoundIntegrator.getIntegrator() returns the original Python object · e735f14b
  peastman authored Aug 09, 2017
  
  e735f14b
08 Aug, 2017 1 commit
- Context.getIntegrator() returns the original Python object · 0ef5ec85
  peastman authored Aug 08, 2017
  
  0ef5ec85
14 Jul, 2017 1 commit
- API and reference implementation of LocalCoordinatesSite depending on arbitrary particles · 26809372
  peastman authored Jul 14, 2017
  
  26809372
19 Jun, 2017 1 commit
- Fixed Python API for CustomCVForce · d4fcab2a
  Peter Eastman authored Jun 19, 2017
  
  d4fcab2a
16 Jun, 2017 1 commit
- CUDA implementation of CustomCVForce · f995aceb
  Peter Eastman authored Jun 16, 2017
  
  f995aceb
22 Feb, 2017 1 commit
- Improved performance of Python State objects · 7c0bee4f
  peastman authored Feb 22, 2017
  
  7c0bee4f
05 Jan, 2017 1 commit
- Fixed deprecation warnings in Python API docs · 8eedf2be
  peastman authored Jan 05, 2017
  
  8eedf2be
04 Jan, 2017 1 commit
- Support copy() and deepcopy() for TabulatedFunctions · 7c86e874
  peastman authored Jan 04, 2017
  
  7c86e874
24 Dec, 2016 2 commits
- Revert two files that were accidentally caught in PR. · c21e213c
  jchodera authored Dec 24, 2016
  
  c21e213c
- Update osx build script to return to initial directory after build · 4b2c3ed6
  jchodera authored Dec 24, 2016
  
  4b2c3ed6
10 Oct, 2016 1 commit
- Python API for parameter derivatives · 2c467990
  Peter Eastman authored Oct 10, 2016
  
  2c467990
29 Apr, 2016 1 commit
- Implemented switching function for GayBerneForce · e45f1f28
  peastman authored Apr 29, 2016
  
  e45f1f28
03 Feb, 2016 1 commit
- Added calculateTotalDipoles function · 3e9dc091
  Saurabh Belsare authored Feb 04, 2016
  
  3e9dc091
02 Feb, 2016 1 commit
- Added getLabFramePermanentDipoles to swigInputConfig.py · ca28c38a
  Saurabh Belsare authored Feb 02, 2016
  
  ca28c38a
19 Dec, 2015 1 commit
- Support GK with extrapolated polarization · e6804811
  Peter Eastman authored Dec 18, 2015
  
  e6804811
19 Nov, 2015 1 commit
- Deleted GBVIForce · 14e78600
  Peter Eastman authored Nov 19, 2015
  
  14e78600
17 Nov, 2015 1 commit

Fix #1213 addInteractionGroup should accept `set` values as parameters. · 43f07a1a

Philip_Tzou authored Nov 17, 2015

apparently SWIG typemaps maps Python's list but not set with std::set.
Instead, Python's `set` is mapped with `std::unordered_set`.

The original code of `swigInputBuilder.py` is kindly in a mess. Too much
lines in a single method `writeMethods` which causes debug becomes
difficult. Also there are a lot of warnings about
[PEP8](https://www.python.org/dev/peps/pep-0008/).

A refactoring in the future may be a good idea.

43f07a1a

07 Nov, 2015 1 commit
- Added missing support for LocalCoordinatesSite · 3e4f3866
  Peter Eastman authored Nov 06, 2015
  
  3e4f3866
05 Nov, 2015 1 commit
- Fix some code review issues · c8443904
  Robert McGibbon authored Nov 04, 2015
  
  c8443904
04 Nov, 2015 2 commits
- Fixed Python API for CompoundIntegrator · 5606928b
  Peter Eastman authored Nov 04, 2015
  
  5606928b
- Fix state() docstring · fa993f1f
  Robert McGibbon authored Nov 03, 2015
  
  fa993f1f
03 Nov, 2015 1 commit
- Fixed Python API for getParameters() · 244d595f
  Peter Eastman authored Nov 02, 2015
  
  244d595f