Commits · b28d2e664a89bea5f8ee2d5886b823b3b193c1e7 · tsoc / openmm

10 Sep, 2024 1 commit

Peter Eastman authored Sep 10, 2024

* Unified lots of parallel computation code between platforms

* Unified test code between platforms

* Eliminated duplicated timing code

b28d2e66

16 Sep, 2023 1 commit

CustomCPPForceImpl for writing forces in C++ (#4231) · 9a0db725

Peter Eastman authored Sep 15, 2023

* Implemented CustomCPPForceImpl

* Documentation for CustomCPPForceImpl

* Attempt at fixing Windows compilation error

* Improved documentation

9a0db725

20 Aug, 2020 1 commit

Fixed range overflow with very large numbers of atoms (#2806) · cdc0789a

peastman authored Aug 20, 2020

* Fixed range overflow with very large numbers of atoms

* More fixes to overflow with large numbers of atoms

* Fix test failures

cdc0789a

14 Feb, 2020 1 commit
- Renamed BAOABLangevinIntegrator to LangevinMiddleIntegrator · 65ee8fd7
  Peter Eastman authored Feb 14, 2020
  
  65ee8fd7
21 Oct, 2019 1 commit
- CPU implementation of BAOABLangevinIntegrator · 8ee2c644
  peastman authored Oct 21, 2019
  
  8ee2c644
26 Jan, 2017 1 commit
- Fixes to dispersion PME · c274f08d
  Peter Eastman authored Jan 26, 2017
  
  c274f08d
13 Jan, 2017 1 commit
- Eliminated RealOpenMM type · a783b996
  peastman authored Jan 13, 2017
  
  a783b996
02 May, 2016 1 commit
- Created CPU implementation of GayBerneForce · 6c1d5eb1
  peastman authored May 02, 2016
  
  6c1d5eb1
26 Feb, 2016 1 commit
- Fixed a bug in CPU neighbor list with triclinic boxes · a4f7077b
  peastman authored Feb 26, 2016
  
  a4f7077b
15 Jan, 2016 1 commit
- Loading a checkpoint marks that positions have been set · 2f5bb780
  Peter Eastman authored Jan 14, 2016
  
  2f5bb780
04 Nov, 2015 1 commit
- Finished implementing CompoundIntegrator · 5fa6fbc1
  Peter Eastman authored Nov 04, 2015
  
  5fa6fbc1
24 Sep, 2015 1 commit
- Optimizations to CPU platform · 02825c46
  peastman authored Sep 24, 2015
  
  02825c46
23 Sep, 2015 2 commits
- Fixed compilation error on Windows · 97f5e611
  Peter Eastman authored Sep 23, 2015
  
  97f5e611
- Continuing to refactor tests · 2f553a66
  Peter Eastman authored Sep 23, 2015
  
  2f553a66
22 Sep, 2015 2 commits
- Continuing to refactor tests · 4ed151e1
  Peter Eastman authored Sep 22, 2015
  
  4ed151e1
- Continuing to refactor tests · ccd811da
  Peter Eastman authored Sep 22, 2015
  
  ccd811da
21 Sep, 2015 1 commit
- Began refactoring of tests to eliminate duplicated code · a5a52dd1
  Peter Eastman authored Sep 21, 2015
  
  a5a52dd1
03 Sep, 2015 1 commit
- Added NonbondedForce::getPMEParametersInContext() · 4c6d48ba
  peastman authored Sep 03, 2015
  
  4c6d48ba
27 Aug, 2015 1 commit
- Python 2/3 compatibility in single code base, plus python 3 testing on travis. · b7088b74
  peastman authored Aug 10, 2015
  
  b7088b74
12 Aug, 2015 1 commit
- Show fewer warnings on Visual Studio · 7509c2bf
  Peter Eastman authored Aug 12, 2015
  
  7509c2bf
07 Jul, 2015 1 commit
- Created test case for force groups having different cutoffs · ab8d97b3
  Peter Eastman authored Jul 07, 2015
  
  ab8d97b3
24 Feb, 2015 1 commit
- Fixed problems running in PNaCl · aa7bd1cf
  peastman authored Feb 24, 2015
  
  aa7bd1cf
08 Jan, 2015 1 commit
- Adjusted the tolerance on a test that was failing on some computers · 38acdd6e
  Peter Eastman authored Jan 08, 2015
  
  38acdd6e
19 Dec, 2014 1 commit
- CPU PME works with triclinic boxes · f6aae604
  peastman authored Dec 18, 2014
  
  f6aae604
17 Dec, 2014 1 commit
- Continuing to implement triclinic boxes in CPU platform · 78e5f13a
  peastman authored Dec 16, 2014
  
  78e5f13a
16 Dec, 2014 1 commit
- CpuNeighborList correctly handles triclinic boxes · 4193a416
  peastman authored Dec 16, 2014
  
  4193a416
10 Dec, 2014 1 commit
- Began implementing triclinic boxes for CPU platform · 4b6f53e5
  peastman authored Dec 10, 2014
  
  4b6f53e5
26 Nov, 2014 1 commit
- Prevent running tests on unsupported CPUs · 59484a6f
  peastman authored Nov 25, 2014
  
  59484a6f
13 Oct, 2014 1 commit
- GBSAOBCForce allows the surface area energy to be changed · 34a604b8
  peastman authored Oct 13, 2014
  
  34a604b8
06 Oct, 2014 1 commit
- Began creating CPU version of CustomGBForce · 468a8a5c
  peastman authored Oct 06, 2014
  
  468a8a5c
04 Sep, 2014 1 commit
- Made test cases more robust · c7f629ac
  peastman authored Sep 04, 2014
  
  c7f629ac
29 Aug, 2014 1 commit
- CustomManyParticleForce offers two different "permutation modes". Implemented... · f5acdd7a
  peastman authored Aug 28, 2014
```
CustomManyParticleForce offers two different "permutation modes".  Implemented it for Reference and CPU platforms.
```
  f5acdd7a
22 Aug, 2014 1 commit
- Optimizations to CUDA version of CustomManyParticleForce · 150d943a
  peastman authored Aug 22, 2014
  
  150d943a
15 Aug, 2014 1 commit
- Finished CPU implementation of CustomManyParticleForce · 14d3c584
  peastman authored Aug 15, 2014
  
  14d3c584
14 Aug, 2014 1 commit
- CPU version of CustomManyParticleForce is multithreaded · 0e2ffb4b
  peastman authored Aug 14, 2014
  
  0e2ffb4b
25 Jul, 2014 1 commit
- CPU platform works on PNaCl · 0bb293f8
  peastman authored Jul 25, 2014
  
  0bb293f8
27 Apr, 2014 1 commit
- VS2013 requires <algorithm> for std::min, std::max · 169083af
  Sam Mikes authored Apr 27, 2014
  
  169083af
18 Mar, 2014 1 commit
- Fixed compilation errors on Windows, plus an error in a test case · e8718a1f
  Peter Eastman authored Mar 18, 2014
  
  e8718a1f
17 Mar, 2014 1 commit
- Began creating CPU implementation of CustomNonbondedForce · 7ab954bb
  peastman authored Mar 17, 2014
  
  7ab954bb
22 Jan, 2014 1 commit
- Parallelized the computation of torsions with CPU platform · 543d51d7
  peastman authored Jan 22, 2014
  
  543d51d7