- 22 Jul, 2022 1 commit
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Adel Johar authored
* 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>
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- 01 Feb, 2021 1 commit
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Peter Eastman authored
* 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
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- 16 Jun, 2019 1 commit
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Jing Huang authored
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- 08 Oct, 2018 1 commit
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peastman authored
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- 26 Sep, 2017 1 commit
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João Rodrigues authored
Changed format to 'pdbx' for consistency within the test framework. Added 'cif' to CMakeLists.txt for correctness for the future
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- 08 Sep, 2016 2 commits
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James W. Barnett authored
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James W. Barnett authored
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- 29 Jun, 2016 1 commit
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peastman authored
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- 24 Mar, 2016 1 commit
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peastman authored
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- 26 Jan, 2016 1 commit
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peastman authored
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- 12 Dec, 2015 1 commit
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Robert T. McGibbon authored
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- 04 Nov, 2015 1 commit
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Robert McGibbon authored
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- 07 Oct, 2015 1 commit
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M J Harvey authored
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- 05 Aug, 2015 1 commit
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Robert McGibbon authored
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- 05 Jul, 2015 1 commit
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Robert McGibbon authored
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- 09 Feb, 2015 1 commit
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Peter Eastman authored
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- 07 Feb, 2015 1 commit
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Peter Eastman authored
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- 21 Jul, 2014 2 commits
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Jason Swails authored
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Jason Swails authored
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- 17 Jul, 2014 1 commit
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Jason Swails authored
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- 27 May, 2014 2 commits
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Jason Swails authored
fix the remaining CI issues. Also make sure .ncrst files are copied over in the test directory.
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Jason Swails authored
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- 10 Apr, 2014 1 commit
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Jason Swails authored
really used CMake in-depth before). Hopefully this fixes the Travis-CI build failures.
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- 04 Apr, 2014 1 commit
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peastman authored
Install SWIG interface definition to the include directory, so outside plugins can use it when building their Python APIs
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- 26 Feb, 2014 1 commit
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Robert McGibbon authored
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- 16 Jan, 2014 1 commit
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Peter Eastman authored
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- 23 Aug, 2013 1 commit
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Robert McGibbon authored
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- 02 Aug, 2013 1 commit
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peastman authored
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- 01 Aug, 2013 2 commits
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Robert McGibbon authored
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Robert McGibbon authored
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- 17 May, 2013 1 commit
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Peter Eastman authored
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- 21 Nov, 2012 1 commit
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Peter Eastman authored
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- 30 Mar, 2012 1 commit
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Peter Eastman authored
Use Doxygen to generate API docs for Python. This involved lots of changes both to Python API generation and to Doxygen doc generation.
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- 21 Mar, 2012 1 commit
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Peter Eastman authored
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- 08 Feb, 2012 1 commit
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Peter Eastman authored
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- 07 Nov, 2011 1 commit
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Peter Eastman authored
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- 23 Mar, 2011 1 commit
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Peter Eastman authored
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- 21 Mar, 2011 1 commit
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Peter Eastman authored
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- 28 Feb, 2011 1 commit
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Peter Eastman authored
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- 26 Feb, 2011 1 commit
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Peter Eastman authored
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