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alexxy/gromacs.git
2020-04-29
Paul Bauer
Print base commit for source linters
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2020-04-29
M. Eric Irrgang
Apply more granular CTest time-out policy.
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2020-04-29
Mark Abraham
Fixed several clang-tidy issues
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2020-04-28
ejjordan
Address review comments
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2020-04-28
ejjordan
Simplify calc_listed signature
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2020-04-28
ejjordan
Fix issues with check-source
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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
Artem Zhmurov
Move PBC setup out of the launchKernel(...) in GPU...
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2020-04-27
Mark Abraham
Improved some logic in do_force
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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
Update bundled pybind.
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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
Paul Bauer
Use branch point also for format and copyright check
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2020-04-23
Mark Abraham
Mark HWLOC cmake cache variable as advanced
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2020-04-23
Pascal Merz
Make boxdeformation independent of t_commrec
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2020-04-23
M. Eric Irrgang
Use CMake 3.12+ facilities for detecting Python.
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2020-04-23
Paul Bauer
Make clang-tidy script more robust
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2020-04-23
Paul Bauer
Fix parallel testing
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2020-04-22
Pascal Merz
Make init_dires independent of t_commrec
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2020-04-21
Mark Abraham
Fix warnings with clang 9
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2020-04-20
Artem Zhmurov
Fix the number of steps check when checkpoint is loaded
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2020-04-20
Paul Bauer
Make tests check code for warnings same as the main...
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2020-04-17
Pascal Merz
Make global topology const in ISimulator
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2020-04-17
Christian Blau
proposed fix for redmine bug #3403
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2020-04-17
Paul Bauer
Fix check source not parsing errors and warnings correctly
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2020-04-16
Artem Zhmurov
New cool quote
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2020-04-16
Mark Abraham
Introduce GMX_USE_SIMD_KERNELS cmake option
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2020-04-16
Artem Zhmurov
Unify CUDA and OpenCL lookup-table creation
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2020-04-16
Paul Bauer
Use GPU resources for build types again
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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
Pascal Merz
Make bonded interaction checking more robust (modular...
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2020-04-14
M. Eric Irrgang
Require CMake >=3.13.
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2020-04-14
Mark Abraham
Fix more clang warnings
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2020-04-14
M. Eric Irrgang
Fix invalid gitlab-ci.yml
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2020-04-13
Paul Bauer
The ugliest hack to fix rebase issues ever
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2020-04-13
Paul Bauer
Fix clang-tidy script and code issue
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2020-04-13
Mark Abraham
Fix warnings for no-mpi build
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2020-04-12
Szilárd Páll
Fix clang 10 -Wimplicit-int-float-conversion warnings
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2020-04-12
Mark Abraham
Removed unused variable in force table generation
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2020-04-12
Mark Abraham
Finish removing ENCAD shifts and table generation
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2020-04-12
Mark Abraham
Update to clang-tidy-9
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2020-04-11
Paul Bauer
Add Image for GCC 7 and AMD OpenCL
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2020-04-10
Christoph Junghans
cmake: fix exported target
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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
Christoph Junghans
cmake: add support of OSX in GMXRC.*
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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
Merge force and shellFC elements
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2020-04-07
Mark Abraham
Replace EnumOption with EnumerationArrayOption
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2020-04-07
Pascal Merz
Require explicit MPI_COMM for gmx_bcast and gmx_barrier
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2020-04-07
M. Eric Irrgang
Prepare Python environments for GitLab CI pipeline.
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2020-04-07
Pascal Merz
Make global topology constant in energyOutput.printAnne...
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2020-04-07
Pascal Merz
Make global topology const in minimization
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2020-04-06
Pascal Merz
Make global topology constant in mdoutf
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2020-04-06
Paul Bauer
Add AMD image build, v2
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2020-04-06
Berk Hess
Move force buffer resizing to mdsetup
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2020-04-06
Pascal Merz
Make bonded interaction checking more robust (modular...
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2020-04-03
M. Eric Irrgang
Improve gmxapi Python package dependency resolution.
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2020-04-03
M. Eric Irrgang
Prune change-management.rst and update links.
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2020-04-02
M. Eric Irrgang
Modernize some Python subprocess calls.
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2020-04-01
M. Eric Irrgang
Avoid accidentally initializing pyenv in CI images.
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2020-03-31
M. Eric Irrgang
Prepare Python environments for GitLab CI pipeline.
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2020-03-31
M. Eric Irrgang
Update scripts for all of the requested pre-commit...
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2020-03-30
M. Eric Irrgang
Require Python 3.6.
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2020-03-27
M. Eric Irrgang
Compartmentalize hpccm build stages.
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2020-03-27
M. Eric Irrgang
Be friendlier w.r.t. linkchecker.
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2020-03-25
M. Eric Irrgang
Mock hpccm import so infrastructure docs build easily.
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2020-03-25
Artem Zhmurov
Make use of the DeviceStreamManager
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2020-03-23
Paul Bauer
Fix release builds on Gitlab with regressiontests
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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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2020-03-23
Artem Zhmurov
Introduce DeviceStreamManager
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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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2020-03-21
Paul Bauer
Add Documentation build to script
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2020-03-20
Artem Zhmurov
Add OpenCL error reporting to GPU region timer
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2020-03-20
Berk Hess
Rename class Grid to BiasGrid in AWH module
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2020-03-20
Artem Zhmurov
Small fixes to the DeviceStream
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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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