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Normalize docker image names.
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Remove disabled test for superseded feature.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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2020-05-20
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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2020-03-22
M. Eric Irrgang
Normalize GitLab-CI *cache* parameter.
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2020-03-22
M. Eric Irrgang
Merge environment support into global.gitlab-ci.yml
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2020-03-22
M. Eric Irrgang
Move .build-template.yml definitions closer to point...
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2020-03-22
M. Eric Irrgang
Merge *-test-template.yml into testing-matrix.gitlab...
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2020-03-22
M. Eric Irrgang
Merge .test-runner-template.yml into testing-matrix...
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2020-03-22
M. Eric Irrgang
Merge .test-script-template.yml into testing-matrix...
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2020-03-22
M. Eric Irrgang
Merge .regressiontest-template.yml into archive config.
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2020-03-22
M. Eric Irrgang
Consolidate documentation templates.
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2020-03-22
M. Eric Irrgang
Reorganize release templates.
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2020-03-19
M. Eric Irrgang
Remove confusing and duplicated variables assignment.
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2020-03-19
M. Eric Irrgang
Consolidate global mix-ins.
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2020-03-19
M. Eric Irrgang
[ci skip] Remove indirection for default tags parameter.
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2020-03-19
M. Eric Irrgang
[ci skip] Reorganize .gitlab-ci.yml
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2020-03-18
M. Eric Irrgang
Document CI variable and remove unused template.
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2020-03-18
M. Eric Irrgang
Disable sphinx.ext.viewcode
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2020-03-18
M. Eric Irrgang
Add stub Variables documentation to GitLab CI doc.
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2020-03-17
M. Eric Irrgang
Remove duplicated YAML key.
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2020-03-16
M. Eric Irrgang
Add document for containerization infrastructure.
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2020-03-16
M. Eric Irrgang
Alphabetize list for readability.
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2020-03-16
M. Eric Irrgang
Reformat arguments for readability.
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2020-03-16
M. Eric Irrgang
Define an argparse parent parser for container image...
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2020-03-16
M. Eric Irrgang
Build MPI in Dockerfile.
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2020-03-15
M. Eric Irrgang
Merge conf.py and conf-vars.py.
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2020-03-10
M. Eric Irrgang
Distinguish Docker images for different release requirements.
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2020-03-09
M. Eric Irrgang
Free up Docker image tag namespace.
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2020-03-09
M. Eric Irrgang
Remove duplicated GitLab-CI jobs.
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2020-03-09
M. Eric Irrgang
Reformat .gitlab-ci.yml
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2020-03-09
M. Eric Irrgang
Consolidate logic for whether to use ModularSimulator.
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2020-03-07
M. Eric Irrgang
Manage the list of image tags in Docker build script.
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2020-03-07
M. Eric Irrgang
Manage the list of image tags in Docker build script.
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2020-02-27
M. Eric Irrgang
Resolve a Python linting error.
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2020-02-27
M. Eric Irrgang
Fix broken Python error check.
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2020-02-25
M. Eric Irrgang
Remove cruft and resolve deprecation warnings.
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2020-02-24
M. Eric Irrgang
Fix docstring bugs.
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2020-02-24
M. Eric Irrgang
Fix sphinx-build option typo.
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2020-02-24
M. Eric Irrgang
Let commandline_operation accept stdin.
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2020-02-24
M. Eric Irrgang
Make gmxapi.version.has_feature warning more useful.
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2020-02-24
M. Eric Irrgang
Use subprocess.run instead of subprocess.check
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2020-02-24
M. Eric Irrgang
Improve gmxapi.operation error handling.
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