13 Commits

Author SHA1 Message Date
Peter Eastman
add95438df API for querying devices (#5192)
* API for querying devices

* CUDA and HIP implementations of getDevices()

* Fix test failures

* Fix test failures

* CUDA returns correct devices even if no context has been created

* Return a single device for Reference and CPU

* Fix CI failure
2026-02-09 11:00:29 -08:00
Evan Pretti
50f9085ca0 Always safely save checkpoints and states when filenames are given 2025-07-24 17:00:25 -07:00
Marc Schuh
693756ba9b Increase describeNextReport readability and allow requesting more values (#4671)
* added type checking for Simulation.step()

* changed how to check if step is an integer number

* allow for dicts to be returned from Reporter.describeNextReport
remove deprecated getState parameters ( #4437 )

* convert old format into new format

* update docstring

* nested set comprehension to set.union

* Allow 'periodic':None
update describeNextReport in all occurrences in the code

* debug

* update documentation

* add a reporter for energyParameterDerivative

* Revert "add a reporter for energyParameterDerivative"

This reverts commit 1d44dc3f60.

* Edit documentation
2024-10-02 10:39:26 -07:00
Peter Eastman
e62bdf6adb API improvements (#4437)
* Can use getPlatform() instead of getPlatformByName()

* More concise arguments for getState()
2024-02-13 15:29:55 -08:00
Peter Eastman
b247e7d8cf Report status during minimization (#4207)
* Implemented MinimizationReporter

* PythonAPI for MinimizationReporter

* Improved test case

* SWIG fix

* Reporter returns a bool instead of throwing an exception
2023-09-19 15:43:53 -07:00
Peter Eastman
22da37a41f Allow querying current step count (#3248)
* Allow querying current step count

* Fixed error building Python wrapper
2021-09-16 13:13:17 -07:00
Peter Eastman
e53bdc5eab Top level Python module is now "openmm" (#3000)
* 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
2021-02-01 09:40:37 -08:00
peastman
e275bd0809 runForClockTime() updates currentStep correctly 2019-11-12 15:59:55 -08:00
peastman
ce423ce19d Reporters can request wrapped or unwrapped coordinates 2017-09-08 10:49:36 -07:00
Jason Swails
2b26d84415 Get rid of the fromXmlFiles constructor, but leave support for XML files there. 2016-01-27 18:02:39 -05:00
Jason Swails
bf141989d8 Add a test for creating a Simulation from XML files. 2016-01-27 15:40:19 -05:00
peastman
d4eb5da414 Implemented runForClockTime() 2015-05-13 17:47:26 -07:00
peastman
2fa4baaa6c Added checkpointing functions to Simulation 2015-05-13 12:49:56 -07:00