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Avoid CI errors from overloading resources
2020-05-14
Paul Bauer
Avoid CI errors from overloading resources
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2020-05-12
Berk Hess
Extract helper force buffers to a separate class
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2020-05-12
Berk Hess
Refactor virtual site interface
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2020-05-12
Paul Bauer
Fix archive build
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2020-05-06
Paul Bauer
Merge branch 'origin/release-2020' into master
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2020-05-05
Paul Bauer
Fix copyright
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2020-05-04
Paul Bauer
Use test conversion script from source
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2020-05-04
Paul Bauer
Fix incorrect header and linter scripts
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2020-05-04
Pascal Merz
Catch errors in v-rescale and Parrinello-Rahman checkpointing
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2020-05-01
Paul Bauer
Prepare for 2020.3
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2020-04-30
Paul Bauer
GROMACS version 2020.2
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2020-04-30
Paul Bauer
Print base commit for source linters
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2020-04-30
Paul Bauer
Fix incorrect header and linter scripts
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2020-04-30
Mark Abraham
Remove bundled FindCUDA.cmake
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2020-04-30
Paul Bauer
Disallow combination of gcc > 9 and IBM_VSX
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2020-04-30
Mark Abraham
Fix compiler flag reporting
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2020-04-29
Mark Abraham
Update cmake version for docs container
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2020-04-29
Paul Bauer
Print base commit for source linters
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2020-04-29
Paul Bauer
Use test conversion script from source
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2020-04-29
Mark Abraham
Baseline commit
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2020-04-27
Paul Bauer
Build python package for documentation builds
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2020-04-27
Paul Bauer
Fix warning for return type
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2020-04-27
Paul Bauer
Fix bug in source verification on Windows
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2020-04-25
Paul Bauer
Use branch point also for format and copyright check
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2020-04-25
M. Eric Irrgang
Note CUDA builds in job names.
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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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2020-04-23
Mark Abraham
Fix warnings for no-mpi build
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2020-04-22
Paul Bauer
Copy of CI from master to 2020
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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
Mark Abraham
Introduce GMX_USE_SIMD_KERNELS cmake option
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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
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
Fix clang-tidy script and code issue
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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
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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2020-04-10
Christoph Junghans
cmake: fix exported target
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2020-04-06
Paul Bauer
Add AMD image build, v2
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2020-04-02
M. Eric Irrgang
Modernize some Python subprocess calls.
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2020-03-31
M. Eric Irrgang
Update scripts for all of the requested pre-commit...
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2020-03-27
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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2020-03-23
Paul Bauer
Fix release builds on Gitlab with regressiontests
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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
Paul Bauer
Fix release builds on Gitlab with regressiontests
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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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2020-03-22
Paul Bauer
Add Documentation build to script
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2020-03-20
Paul Bauer
Add script to generate CI Docker files
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2020-03-19
Paul Bauer
Add required Infrastructure for Gitlab merges
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2020-03-18
Paul Bauer
Fix image mixup for GItlab doc builds
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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
Build MPI in Dockerfile.
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2020-03-13
Artem Zhmurov
Use DeviceStream init(...) function to create streams
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2020-03-13
Artem Zhmurov
Make DeviceStream into a class
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2020-03-13
Berk Hess
Add tests for Ewald surface terms
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2020-03-09
M. Eric Irrgang
Free up Docker image tag namespace.
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2020-03-06
Mark Abraham
Simplify compiling GPU code for tests
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2020-03-04
Paul Bauer
Merge "Merge branch release-2020 into master"
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2020-03-04
Christian Blau
Save excluded non-bonded interactions in .tpr file
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2020-03-04
Christian Blau
Add classhelper macro to forbid copy, move and any...
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2020-03-04
Paul Bauer
Merge branch release-2020 into master
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2020-03-03
Paul Bauer
Prepare for 2020.2
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2020-03-03
Paul Bauer
Version 2020.1
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2020-03-03
Alan Gray
Allow PME coordinate send before H2D coordinate transfer
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2020-03-03
Magnus Lundborg
Store dHdL for all neighbor lambdas
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2020-03-02
Berk Hess
Fix grompp unbound atom check
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2020-03-02
Berk Hess
Fix nrdf with partial COMM removal
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2020-03-02
Paul Bauer
Revert "Remove frozen atoms from VCM groups"
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2020-02-28
Paul Bauer
Merge branch release-2019 into release-2020
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2020-02-28
Paul Bauer
Define all CPU NB kernels
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2020-02-28
Jonathan Vincent
Moves call to choose best performaing kernels to pme_gpu_rei...
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2020-02-28
Paul Bauer
Version 2019.6
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2020-02-27
Pascal Merz
Use legacy code path for t_graph (modular simulator)
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2020-02-25
Szilárd Páll
Improve GPU update tasks assignment consistency
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2020-02-25
Paul Bauer
Avoid integer overflow in dispersion correction
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2020-02-25
Paul Bauer
Revert "Expose vsite counting"
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2020-02-24
M. Eric Irrgang
Make gmxapi.version.has_feature warning more useful.
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