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Fix typos regarding FindPython3 CMake module hint.
2021-10-13
M. Eric Irrgang
Fix typos regarding FindPython3 CMake module hint.
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2021-08-06
M. Eric Irrgang
Add a LICENSE file for gmxapi.
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2021-08-05
M. Eric Irrgang
Add `long_description` to gmxapi package.
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2021-02-11
M. Eric Irrgang
Use GmxManageMPI variables for gmxapi.
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2021-01-24
M. Eric Irrgang
Update Dockerfiles for Python subpackages.
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2021-01-24
M. Eric Irrgang
Finalize gmxapi Python package version 0.2.
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2020-11-30
M. Eric Irrgang
Explicitly use xunit2 schema for pytest output.
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2020-11-27
M. Eric Irrgang
Import setuptools early to suppress distutils warning.
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2020-11-23
M. Eric Irrgang
Look for the various possible names of the gromacs...
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2020-11-02
M. Eric Irrgang
Remove an unnecessary transitive dependency of imported...
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2020-10-27
M. Eric Irrgang
Normalize FindMPI hints.
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2020-10-27
M. Eric Irrgang
Clarify behavior of LegacyMdrunOptions.
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2020-10-26
M. Eric Irrgang
Tell gmxapi to look for MPI, when appropriate.
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2020-10-22
M. Eric Irrgang
Use updated CI pipeline rules for Python package tests.
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2020-10-20
M. Eric Irrgang
Update gmxapi version details.
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2020-10-05
M. Eric Irrgang
Don't override user provided CMAKE_OSX_DEPLOYMENT_TARGET.
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2020-10-02
M. Eric Irrgang
Handle gmxapi tmpi parameters better.
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2020-10-02
M. Eric Irrgang
Let gmxapi installation record the GROMACS library...
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2020-09-30
M. Eric Irrgang
Restrict gmxapi pytest tests to `-nt 2`
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2020-09-30
M. Eric Irrgang
Specify OMP_NUM_THREADS for Pyhon CI scripts.
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2020-09-29
M. Eric Irrgang
Clarifications for ResourceAssignment interface.
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2020-09-29
M. Eric Irrgang
Support ResourceAssignment interface for tMPI library...
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2020-09-29
M. Eric Irrgang
Allow MPI-enabled clients to provide the library communicator.
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2020-09-29
M. Eric Irrgang
Use MpiContextManager to provide MPI communicator.
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2020-09-29
M. Eric Irrgang
Relocate MpiContextManager.
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2020-09-29
M. Eric Irrgang
Interface updates allowing client to provide MPI communicator.
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2020-09-18
M. Eric Irrgang
Improve naming and docs.
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2020-09-18
M. Eric Irrgang
Document a Mdrunner::BuilderImplementation member.
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2020-09-15
M. Eric Irrgang
Remove outdated workaround.
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2020-09-14
M. Eric Irrgang
Refine the CMakeLists.txt for MPI gmxapi tests.
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2020-08-27
M. Eric Irrgang
Clarify t_inputrec allocation logic in runner.cpp.
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2020-08-21
M. Eric Irrgang
Accept Python versions higher than 3.8.
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2020-08-21
M. Eric Irrgang
Remove conditional for CMake < 3.12.
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2020-08-18
M. Eric Irrgang
Allow more granularity for public interfaces in build...
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2020-08-03
M. Eric Irrgang
Prevent failed commandline_operation from publishing...
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2020-08-03
M. Eric Irrgang
Minor additions to gmxapi install.rst
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2020-08-03
M. Eric Irrgang
Use importlib_resources in Python 3.6 images.
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2020-07-31
M. Eric Irrgang
Normalize docker image names.
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2020-07-31
M. Eric Irrgang
Fix some minor typesetting issues.
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2020-07-31
M. Eric Irrgang
Improve install docs links.
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2020-07-30
M. Eric Irrgang
Move sources for libgmxapi.
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2020-07-30
M. Eric Irrgang
Remove disabled test for superseded feature.
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2020-07-30
M. Eric Irrgang
Ignore a generated file.
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2020-07-15
M. Eric Irrgang
Begin moving installed interface to `api/`
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2020-07-10
M. Eric Irrgang
Fix libgromacs CMake target install syntax.
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2020-06-27
M. Eric Irrgang
Add missing ABI header.
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2020-06-26
M. Eric Irrgang
Implement SimulatorBuilder.add() for BoxDeformationHandle.
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2020-06-26
M. Eric Irrgang
Use TopologyData.
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2020-06-26
M. Eric Irrgang
Use IonSwapping parameter.
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2020-06-26
M. Eric Irrgang
Use CenterOfMassPulling
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2020-06-26
M. Eric Irrgang
Use ReplicaExchange member instead of build() argument.
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2020-06-26
M. Eric Irrgang
Use SimulatorModules parameter.
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2020-06-26
M. Eric Irrgang
Use InteractiveMD SimulatorBuilder parameter.
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2020-06-26
M. Eric Irrgang
Use LegacyInput.
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2020-06-26
M. Eric Irrgang
Use ConstraintsParam.
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2020-06-26
M. Eric Irrgang
Move Profiling parameter out of simulatorbuilder.build()
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2020-06-26
M. Eric Irrgang
Use SimulatorEnv
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2020-06-26
M. Eric Irrgang
Implement remaining SimulatorBuilder.add() methods.
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2020-06-26
M. Eric Irrgang
Interface for remaining SimulatorBuilder.add() methods.
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2020-06-26
M. Eric Irrgang
SimulatorBuilder.add() for StopHandlerBuilder.
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2020-06-26
M. Eric Irrgang
Implement SimulatorBuilder.build()
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2020-06-22
M. Eric Irrgang
Reformat pairs.cpp
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2020-06-22
M. Eric Irrgang
Use Gromacs::gmx target to hint gmxapi tests.
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2020-06-19
M. Eric Irrgang
Remove workaround for gcc bug 58265.
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2020-06-16
M. Eric Irrgang
Improve pytest output handling.
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2020-06-09
M. Eric Irrgang
Compartmentalize job rules.
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2020-06-09
M. Eric Irrgang
Improve usage of Python logging module.
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2020-05-28
M. Eric Irrgang
Remove unused (and broken) image from Docker image...
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2020-05-28
M. Eric Irrgang
Docker image builds: simplify doxygen version handling.
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2020-05-28
M. Eric Irrgang
Docker image builds: move doxygen handling to a separate...
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2020-05-26
M. Eric Irrgang
Extend MPI ensemble testing for gmxapi.
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2020-05-26
M. Eric Irrgang
Enable MPI ensemble testing for gmxapi.
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2020-05-24
M. Eric Irrgang
Enable MPI ensemble testing for gmxapi.
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2020-05-21
M. Eric Irrgang
Normalize gmxapi related release-2020 job logic.
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2020-05-20
M. Eric Irrgang
Make sure images have /usr/bin/python
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2020-05-14
M. Eric Irrgang
Update docker image build scripts for master branch.
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2020-05-14
M. Eric Irrgang
Make sure CI script can call /bin/env python`
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2020-05-14
M. Eric Irrgang
Minor clean up to buildall.sh
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2020-05-14
M. Eric Irrgang
Allow llvm option already used in buildall.sh script.
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2020-04-30
M. Eric Irrgang
Update header sorting.
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2020-04-30
M. Eric Irrgang
Require C++17 standard and STL features.
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2020-04-29
M. Eric Irrgang
Apply more granular CTest time-out policy.
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2020-04-25
M. Eric Irrgang
Note CUDA builds in job names.
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2020-04-24
M. Eric Irrgang
Only set GMX_PYTHON_PACKAGE=ON where needed.
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2020-04-15
M. Eric Irrgang
Change default CMake version to 3.13.0 for CI images.
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2020-04-14
M. Eric Irrgang
Require CMake >=3.13.
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2020-04-08
M. Eric Irrgang
Explicitly set UTF-8 encoding for gmxapi CLI interaction.
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2020-04-01
M. Eric Irrgang
Avoid accidentally initializing pyenv in CI images.
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2020-03-25
M. Eric Irrgang
Mock hpccm import so infrastructure docs build easily.
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2020-03-23
M. Eric Irrgang
Extract logic for when CI jobs execute.
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2020-03-23
M. Eric Irrgang
Normalize some more job names.
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2020-03-23
M. Eric Irrgang
Simplify archive.gitlab-ci.yml
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2020-03-23
M. Eric Irrgang
Remove redundant jobs.
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2020-03-23
M. Eric Irrgang
Fix duplicate variables parameter.
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2020-03-23
M. Eric Irrgang
Add required Infrastructure for Gitlab merges
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2020-03-23
M. Eric Irrgang
Normalize naming for gromacs build/testing jobs.
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2020-03-23
M. Eric Irrgang
Remove some unnecessary indirection in job definitions.
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2020-03-23
M. Eric Irrgang
Consolidate .use-clangX CI job mix-in.
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2020-03-23
M. Eric Irrgang
Consolidate .use-gccX CI job mix-in.
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2020-03-22
M. Eric Irrgang
Adopt CI job naming guidelines.
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