Commits · e41e8e3e0a9a58da6928024c6ce631e92155a9d8 · tsoc / openmm

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12 Mar, 2021 1 commit
- Release GIL when calling getState() (#3061) · 5c1d1022
  Peter Eastman authored Mar 12, 2021
  
  5c1d1022
04 Mar, 2021 1 commit

Replaced several AMOEBA bonded forces with custom forces (#3046) · 1e42b8be

Peter Eastman authored Mar 04, 2021

* Replaced several AMOEBA bonded forces with custom forces

* Deleted obsolete AMOEBA forces

* Replaced AmoebaPiTorsionForce with custom force

1e42b8be

09 Feb, 2021 1 commit
- Code cleanup (#3014) · 3aa4bb8c
  Peter Eastman authored Feb 08, 2021
  
  3aa4bb8c
06 Feb, 2021 1 commit
- Improved units checking for function arguments (#3010) · 84a93cf8
  Peter Eastman authored Feb 06, 2021
  
  84a93cf8
01 Feb, 2021 1 commit

Top level Python module is now "openmm" (#3000) · e53bdc5e

Peter Eastman authored Feb 01, 2021

* Top level Python module is now "openmm"

* Updated module names in examples

* Updated module names in documentation

* Updated module in CI scripts

* Added deprecation warning

e53bdc5e

05 Jan, 2021 1 commit
- Removed code related to old SWIG versions (#2974) · c68071a7
  peastman authored Jan 04, 2021
  
  c68071a7
25 Dec, 2020 1 commit
- Fixed errors passing Numpy int64 values for int arguments (#2961) · e23dc927
  peastman authored Dec 24, 2020
  
  e23dc927
28 Jul, 2020 1 commit
- States can save integrator parameters · 694c3930
  peastman authored Jul 28, 2020
  
  694c3930
01 Jul, 2020 1 commit
- Updated Python API for AmoebaVdwForce · fddfeecb
  Peter Eastman authored Jul 01, 2020
  
  fddfeecb
27 May, 2020 1 commit
- A few more changes related to setIntegrationForceGroups() · 6776f49e
  peastman authored May 27, 2020
  
  6776f49e
06 May, 2020 1 commit
- C++ exceptions get translated to Python OpenMMException class (#2672) · 26532ffa
  peastman authored May 06, 2020
  
  26532ffa
04 May, 2020 1 commit

Nosé Hoover Middle scheme (#2600) · 5f374e1d

Andy Simmonett authored May 04, 2020

* Convert Nose-Hoover into LF middle scheme by copying NH kernels

* Rebrand VelocityVerletIntegrator as NoseHooverIntegrator

* Consolidate NH tests

* NoseHooverChainKernel begone

* Make Windows builds happy

* Add missing header for Windows build

* Fix mistake in CommonKernels header

* Add 6th Yoshida-Suzuki and make it the default

5f374e1d

27 Feb, 2020 1 commit
- Fix Drude integrator units in API wrappers · ac37b2e7
  Andy Simmonett authored Jan 23, 2020
  
  ac37b2e7
15 Nov, 2019 1 commit
- Apply more cleanup after last review round. · 79ed6274
  Andy Simmonett authored Nov 15, 2019
  
  79ed6274
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 3 commits
- Fixed errors with Doxygen 1.8.16 · eac71bff
  peastman authored Nov 01, 2019
  
  eac71bff
- 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