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Fix clang 10 -Wimplicit-int-float-conversion warnings
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
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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2020-03-16
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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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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2020-02-24
Pascal Merz
Use ArrayRef in compute_globals
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2020-02-21
M. Eric Irrgang
Simplify GitLab CI Dockerfiles.
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2020-02-21
Artem Zhmurov
Refactor and enable RVec to float conversion test
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2020-02-10
Szilárd Páll
Avoid dev flags in triggering gpuupdate nightly matrix
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2020-02-10
Szilárd Páll
Avoid (re)initializing GPU update without DD
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2020-02-06
Artem Zhmurov
Use RVec instead of float for x, v and f device buffers
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2020-02-06
Szilárd Páll
Remove mu_tot from compute_globals()
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2020-02-05
Paul Bauer
Use more MDLogger in preprocessing
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2020-02-05
Berk Hess
Actually fix PME forces with FE without perturbed q/LJ
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2020-02-05
Pascal Merz
Minor improvements to vcm.cpp
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2020-02-05
Pascal Merz
Merge VV implementations of ComputeGlobalsElement
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2020-02-03
Artem Zhmurov
Enable GPU update for supported cases of FEP
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2020-01-31
Paul Bauer
Use MDLogger in grompp
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2020-01-31
Szilárd Páll
Eliminate the legacyFlags manipulation in do_force()
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2020-01-31
Christian Blau
Documentation fix for local atom set data
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2020-01-31
Pascal Merz
StatePropagatorData: Make const box getters const functions
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2020-01-30
Artem Zhmurov
Cleaning booleans in NBNXM in OpenCL build
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2020-01-29
Szilárd Páll
Small improvement in OpenCL error handling
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2020-01-29
Artem Zhmurov
Split and move the checkDeviceBuffer(...) function...
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2020-01-29
Artem Zhmurov
Remove the rest of the device coordinates management...
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2020-01-28
Paul Bauer
Merge branch origin/release-2020 into master
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2020-01-27
Mark Abraham
Update some nbnxm kernel constants to constexpr
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2020-01-24
Paul Bauer
Use utf-8 for python file reading
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2020-01-23
Berk Hess
Fix DD rank count prime check
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2020-01-23
Artem Zhmurov
Fix a couple of commas in cool quotes
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2020-01-23
Gaurav Garg
Fix PME checks in GPU update assignment decision
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2020-01-21
Paul Bauer
Fix documentation error with doxygen >1.8.16
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2020-01-20
Berk Hess
Use ArrayRef(WithPadding) in constraint code
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2020-01-17
Paul Bauer
Actually fix Gitlab doc build
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2020-01-16
Mark Abraham
Make nbnxm headers more self-contained
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2020-01-16
Szilárd Páll
Fix PME run mode without PME
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2020-01-16
Paul Bauer
Fix nightly build failure on Gitlab
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2020-01-15
Christoph Junghans
cmake: install pbc.h for GMX_INSTALL_LEGACY_API
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2020-01-14
Paul Bauer
Use utf-8 for python file reading
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2020-01-08
Roland Schulz
Merge release-2019 into release-2020
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2020-01-07
Paul Bauer
Merge branch origin/release-2020 into master
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2020-01-07
Erik Lindahl
Write TPR body as opaque XDR data in big-endian format
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2020-01-07
Paul Bauer
Merge commit d30f2cb6 from release-2020 into master
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2020-01-01
Paul Bauer
Prepare for 2020.1
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2020-01-01
Paul Bauer
GROMACS 2020 release
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