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Minor clean-up to docker build script.
2021-10-20
M. Eric Irrgang
Minor clean-up to docker build script.
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2021-10-13
M. Eric Irrgang
Fix typos regarding FindPython3 CMake module hint.
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2021-10-11
M. Eric Irrgang
Fix typo in code comment.
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2021-10-11
M. Eric Irrgang
Normalize API tests.
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2021-10-10
M. Eric Irrgang
Satisfy nblib dependencies with updated library targets.
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2021-10-08
M. Eric Irrgang
Add missing `#include`.
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2021-10-06
M. Eric Irrgang
Begin moving `script` boiler plate from YAML to shell...
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2021-09-23
Mark Abraham
Use ObservablesReducer for check of DD bonded interaction...
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2021-09-12
M. Eric Irrgang
Remove MPI_LINKER_FLAGS.
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2021-09-12
M. Eric Irrgang
Always call `find_package(MPI)`.
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2021-09-12
M. Eric Irrgang
Normalize indentation.
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2021-08-19
M. Eric Irrgang
Update Python package version to account for merge...
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2021-08-16
M. Eric Irrgang
Add `breathe` package to CI Python venvs.
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2021-08-11
M. Eric Irrgang
Allow gmxapi Python package to build with all 2021...
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2021-08-05
M. Eric Irrgang
Add `long_description` to gmxapi package.
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2021-06-16
M. Eric Irrgang
Improve robustness of StopSignalClient test.
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2021-03-03
M. Eric Irrgang
Create a documentation section for GitLab Label guidelines.
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2021-01-24
M. Eric Irrgang
Finalize gmxapi Python package version 0.2.
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2020-12-16
M. Eric Irrgang
Apply re-formatting to C++ in src/ tree.
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2020-12-02
M. Eric Irrgang
One argument per line for long function signatures.
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2020-11-27
M. Eric Irrgang
Import setuptools early to suppress distutils warning.
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2020-11-20
M. Eric Irrgang
Create CMake targets for each of the modules.
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2020-11-18
M. Eric Irrgang
Replace gmxapi `erroroutput` with `stderr` and `stdout`
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2020-11-16
M. Eric Irrgang
gmxapi versioning updates.
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2020-11-13
M. Eric Irrgang
Be more explicit about build-tree-only dependencies.
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2020-11-09
M. Eric Irrgang
Help clients find dependencies of imported CMake targets.
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2020-10-23
M. Eric Irrgang
Update Docker image build scripts.
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2020-10-07
M. Eric Irrgang
Improve gmxPythonDiscovery.cmake
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2020-10-02
M. Eric Irrgang
Handle gmxapi tmpi parameters better.
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2020-10-01
M. Eric Irrgang
Use updated images for Python CI jobs.
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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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2020-09-14
M. Eric Irrgang
Create and use SimulationInput module.
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2020-09-08
Pascal Merz
Remove dependency of EnergyData on t_state
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2020-09-07
M. Eric Irrgang
Replace filename-based initialization functions.
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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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2020-08-06
Mark Abraham
Update minimum tested CUDA to 11.0
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2020-07-31
M. Eric Irrgang
Normalize docker image names.
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2020-07-31
Mark Abraham
Move code to prepare for multisim class
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2020-07-30
M. Eric Irrgang
Move sources for libgmxapi.
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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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2020-07-08
Pascal Merz
Separate StatePropagatorData element
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2020-07-07
Kevin Boyd
Fix unsigned integer overflow bug in spline tables
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2020-07-07
Pascal Merz
Annotate modular simulator headers with exposure level
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2020-07-03
Pascal Merz
Separate ModularSimulator and ModularSimulatorAlgorithm
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2020-06-26
Roland Schulz
Change ArrayRef to use a proper iterator
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2020-06-26
Paul Bauer
Minor cleanup in gmx bar
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2020-06-19
M. Eric Irrgang
Remove workaround for gcc bug 58265.
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2020-06-18
Christoph Junghans
cmake: export gmx target
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2020-06-16
M. Eric Irrgang
Improve pytest output handling.
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2020-05-29
M. Eric Irrgang
Handle arbitrary doxygen versions in Docker image build...
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2020-05-29
Paul Bauer
Correct regular expression for clang-tidy.sh
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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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2020-05-25
M. Eric Irrgang
Reduce console log output from sample_restraint tests.
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2020-05-21
M. Eric Irrgang
Normalize gmxapi related release-2020 job logic.
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2020-05-12
M. Eric Irrgang
Refine usage of *job:tags* parameter.
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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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2020-04-27
M. Eric Irrgang
Resolve static analyzer warnings from google tests.
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2020-04-27
M. Eric Irrgang
Avoid temporary strings.
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2020-04-27
Mark Abraham
Improved some logic in do_force
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2020-04-24
M. Eric Irrgang
Update bundled pybind.
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2020-04-24
Paul Bauer
Fix parallel testing
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2020-04-24
M. Eric Irrgang
Only set GMX_PYTHON_PACKAGE=ON where needed.
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2020-04-23
M. Eric Irrgang
Use CMake 3.12+ facilities for detecting Python.
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2020-04-14
M. Eric Irrgang
Require CMake >=3.13.
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2020-04-13
Paul Bauer
The ugliest hack to fix rebase issues ever
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2020-04-09
Paul Bauer
Add clang-tidy script
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2020-04-09
M. Eric Irrgang
Allow useful CI to run in forks
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2020-04-08
Mark Abraham
Fixes for clang-tidy-9
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2020-04-08
M. Eric Irrgang
Explicitly set UTF-8 encoding for gmxapi CLI interaction.
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2020-04-07
Pascal Merz
Require explicit MPI_COMM for gmx_bcast and gmx_barrier
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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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2020-03-19
M. Eric Irrgang
Remove confusing and duplicated variables assignment.
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2020-03-17
M. Eric Irrgang
Remove duplicated YAML key.
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2020-03-15
M. Eric Irrgang
Merge conf.py and conf-vars.py.
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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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2020-02-27
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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2020-02-24
M. Eric Irrgang
Fix docstring bugs.
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2020-01-09
M. Eric Irrgang
Further consolidate gmxapi.testsupport.
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2020-01-09
M. Eric Irrgang
Update gmxapi Python package version and versioning...
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2020-01-07
M. Eric Irrgang
Remove stray "to do".
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2019-12-26
M. Eric Irrgang
Fix external web link.
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2019-12-26
M. Eric Irrgang
Enable Sphinx todo directive for GMX_DEVELOPER_BUILD.
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2019-12-19
M. Eric Irrgang
Add issue tracking for deprecations.
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2019-12-11
M. Eric Irrgang
gmxapi documentation readability improvements.
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2019-12-11
M. Eric Irrgang
gmxapi documentation formatting improvements.
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2019-12-10
Mark Abraham
Simplify gmxapi RPATH handling
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2019-11-08
M. Eric Irrgang
Fix bug introduced by clang-format reformat.
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2019-11-05
M. Eric Irrgang
Update googletest location in COPYING.
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