GitLab

* copy opc ions and opc*standard.xml from https://github.com/openmm/openmmforcefields/commit/b12c2e871b60275a10b3f8f56dfc2f6d5447591f

* auto-merged files

* move charges to residue definition

* remove unmerged files

* add docs

* rename U to U4+

* rename Ag+, Tl+, Gd3+ and I- residue names

* fix O-H bond length typo

* add opc3 constraints test

This initialization is needed to prevent segfault during object destruction in certain circumstances (e.g., when a `Force` is changed before calling `Context.reinitialize()` and this change causes the corresponding `ForceImpl` to throw an exception).

Fix #3790: Collision rate for MTS BAOAB Langevin integrator now correctly accounts for number of substeps (#3791)

* Fix #3790: Collision rate for MTS BAOAB Langevin integrator now correctly accounts for number of substeps. Fix suggested by Charlie Matthews (@c-matthews)

* Fix computation of total number of substeps

* Add test for MTS friction

* Fix typo

* Fix yet another typo

* Fix typo and check against analytical result

* Fix typo

* Fix typos

* Fix more typos

* Integrate MTSLangevinIntegrator for longer to allow thermalization

* Revert number of integrator steps

* Update TestIntegrators.py

Fixed a failing test case
Co-authored-by: Peter Eastman <peter.eastman@gmail.com>

Parallelize fitting 3D splines

Updated documentation on combining multiple force field files

Added a link to the manual section describing vsite types

* Ensure valid atom order after loading a checkpoint

* Run CI builds on Python 3.11

* add guide for dev builds

* hosted env file for openmm-8 beta

* explain how to host an env

* add a namespace to support different os

* pin all the versions

* add version pins and env name

* Added pytest

* update envs

* add guide for dev builds

* hosted env file for openmm-8 beta

* explain how to host an env

* add a namespace to support different os

* pin all the versions

* add version pins and env name

* Added pytest

* Updated version number to 8.0

* add guide for dev builds

* hosted env file for openmm-8 beta

* explain how to host an env

* add a namespace to support different os

* add swm4-ndp water to addSolvent

* add equilibrated box

* typo of water radius

* fixed addSolvent description

* add swm4 to tests

* update modeller.addSolvent docstring

* update docstring for modeller.addSolvent

* Support kernel files with extensions of any length (like .hip)

* Do not allow to replace symbols in single-line comments

* Add OPENMM_BUILD_COMMON CMake option

It allows to build and install common platform files even if
CUDA or OpenCL platforms are not built.
This is required for HIP platform (openmm-hip) if ROCm OpenCL
packages are not installed.

* Add an option for Python wrapper to install into user packages

OPENMM_PYTHON_USER_INSTALL is OFF be default.

* Support FFT backends in Amoeba plugin

The HIP platform supports FFT backends, this commit moves
findLegalFFTDimension to ComputeContext, so platforms can have their own
implementations.

* Compatibility for common platform w/ new HIP platform

* Do not use volatile with private and local AtomData parameters on HIP

The generated code is not optimal, for example, the compiler generates
flat_load instructions instead of ds_read.

* Tune launch bounds for PME grid-related kernels and add WA for RDNA

Force the compiler to use all registers for gridSpreadCharge and
gridInterpolateForce by limiting max waves per EU to 1 on CDNA GPUs,
RDNA GPUs work better without it.

* Optimize atom data structs in GBSA and Amoeba on HIP

Manually rearrange fields, add paddings and force alignments to
have faster accesses to shared memory: ds_read and ds_write may
work slower if addresses are not aligned by 16 bytes.
Co-authored-by: Anton Gorenko <anton@streamhpc.com>
Co-authored-by: Nick Curtis <nicholas.curtis@amd.com>

* Use PocketFFT instead of FFTW

* Minor cleanup

* Use PocketFFT instead of fftpack for reference platform

* Remove FFTW as a dependency

* Converted a test case to use PocketFFT

* Fixed an incorrect comment