Peter Eastman ce9fcace1c Created ExpandedEnsembleSampler (#5265) ...

* Created ExpandedEnsembleSampler

* Attempt at fixing test errors on Windows

* Another attempt at fixing test errors on Windows

* More output options

* Minor fixes

* Still trying to fix Windows errors

* Debugging

* Just skip the test on Windows

* Fix error on older Python

2026-05-05 12:18:10 -07:00

..

systems

Add LCPO method (#5130)

2025-12-11 13:28:36 -08:00

pytest.ini

Add OpenCL to Appveyor and fix nosetests

2015-12-12 14:40:48 -08:00

TestAmberInpcrdFile.py

Fix import of netcdf_file for compatibility with scipy 1.14 (#4602)

2024-07-25 12:36:37 -07:00

TestAmberPrmtopFile.py

Fix typos discovered by codespell in Python files (#5173)

2025-12-30 12:21:00 -08:00

TestAPIUnits.py

Fix typos discovered by codespell in Python files (#5173)

2025-12-30 12:21:00 -08:00

TestATMForce.py

Variable distance-based displacements for ATMForce (#4776)

2025-08-12 12:22:58 -07:00

TestBytes.py

API improvements (#4437)

2024-02-13 15:29:55 -08:00

TestCharmmFiles.py

Add LCPO method (#5130)

2025-12-11 13:28:36 -08:00

TestCheckpointReporter.py

Always safely save checkpoints and states when filenames are given

2025-07-24 17:00:25 -07:00

TestDcdFile.py

Read comment block length from DCD when appending

2025-04-16 14:12:47 -07:00

TestDesmondDMSFile.py

Forbid LJPME when LJ uses CustomNonbondedForce (#5044)

2025-08-13 11:55:06 -07:00

TestElement.py

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

2021-02-01 09:40:37 -08:00

TestExpandedEnsembleSampler.py

Created ExpandedEnsembleSampler (#5265)

2026-05-05 12:18:10 -07:00

TestForceField.py

Fix leaked variable causing spurious template constraint assignment (#5236)

2026-03-26 08:49:35 -07:00

TestForceGroups.py

API improvements (#4437)

2024-02-13 15:29:55 -08:00

TestGenerators.py

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

2021-02-01 09:40:37 -08:00

TestGromacsGroFile.py

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

2021-02-01 09:40:37 -08:00

TestGromacsTopFile.py

GromacsTopFile supports vsite type 3fad (#5155)

2025-12-02 09:51:33 -08:00

TestIntegrators.py

API improvements (#4437)

2024-02-13 15:29:55 -08:00

TestMetadynamics.py

API improvements (#4437)

2024-02-13 15:29:55 -08:00

TestModeller.py

Templates can match whole molecules (#5181)

2026-01-30 11:16:39 -08:00

TestMultistateSampler.py

Infrastructure for multistate sampling (#5231)

2026-04-02 10:45:18 -07:00

TestNumpyCompatibility.py

API improvements (#4437)

2024-02-13 15:29:55 -08:00

TestPatches.py

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

2021-02-01 09:40:37 -08:00

TestPdbFile.py

Fix formal charge reading from pdb files; store formal charges in topology (#4630)

2024-09-02 07:53:58 -07:00

TestPdbReporter.py

Create bonds based on chem_comp_bond records (#4904)

2025-04-22 08:58:54 -07:00

TestPdbxFile.py

Create bonds based on chem_comp_bond records (#4904)

2025-04-22 08:58:54 -07:00

TestPickle.py

copy() works better for Python subclasses of C++ classes (#3263)

2021-10-01 14:57:03 -07:00

TestPythonForce.py

PythonForce can be restricted to a subset of particles (#5246)

2026-04-06 14:11:45 -07:00

TestReplicaExchangeSampler.py

Created ExpandedEnsembleSampler (#5265)

2026-05-05 12:18:10 -07:00

TestSimulatedTempering.py

API improvements (#4437)

2024-02-13 15:29:55 -08:00

TestSimulation.py

API for querying devices (#5192)

2026-02-09 11:00:29 -08:00

TestStateDataReporter.py

Added append option to StateDataReporter (#3249)

2021-09-16 17:42:22 -07:00

TestSwigWrappers.py

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

2021-02-01 09:40:37 -08:00

TestTinkerFiles.py

Update AMOEBA XML, .prm files, and parsing of Tinker files (#5086)

2025-10-14 12:55:21 -07:00

TestTopology.py

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

2021-02-01 09:40:37 -08:00

TestUnitCell.py

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

2021-02-01 09:40:37 -08:00

TestUnits.py

Cleaner printing of units (#4767)

2025-01-14 09:22:49 -08:00

TestVec3.py

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

2021-02-01 09:40:37 -08:00

TestXtcFile.py

Fixing XTC/DCD time and step writing (#4879)

2025-04-02 11:35:26 -07:00

validateConstraints.py

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

2021-02-01 09:40:37 -08:00

validateModeller.py

Moved Python app layer tests into the main source tree

2013-08-01 16:48:25 -07:00