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alexxy/gromacs.git
2020-03-19
M. Eric Irrgang
[ci skip] Reorganize .gitlab-ci.yml
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2020-03-19
Artem Zhmurov
Store DeviceInformation inside the DeviceContext class
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2020-03-19
Berk Hess
Simplify finish_update()
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2020-03-19
Berk Hess
Remove at_start from t_graph
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2020-03-19
Paul Bauer
Add script to generate CI Docker files
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2020-03-19
Artem Zhmurov
Pass DeviceContext instead of GPU runtime data when...
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2020-03-18
Berk Hess
Remove use of graph in do_force()
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2020-03-18
Berk Hess
Use WholeMoleculeTransform for orires and epsilon-surface
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2020-03-18
Berk Hess
Add WholeMoleculeTransform class
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2020-03-18
M. Eric Irrgang
Document CI variable and remove unused template.
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2020-03-18
Mark Abraham
Fix unused variable in PME OpenCL kernel
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2020-03-18
Mark Abraham
Simplify PME GPU constants
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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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2020-03-18
Artem Zhmurov
Make some doxygen errors more clear
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2020-03-17
M. Eric Irrgang
Remove duplicated YAML key.
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2020-03-17
Berk Hess
Convert t_graph to C++
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2020-03-16
Christian Blau
Remove dysfunctional QMMM interface pt4
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2020-03-16
Christian Blau
Remove dysfunctional QMMM interface pt3
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2020-03-16
Christian Blau
Remove dysfunctional QMMM interface pt2
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2020-03-16
Christian Blau
Remove dysfunctional QMMM interface pt1
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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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2020-03-14
Mark Abraham
Move testing code to test directory
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2020-03-13
Artem Zhmurov
Combine initialization routines for GPUs assigned to...
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2020-03-13
Artem Zhmurov
Remove stream from GPU kernel launch config
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2020-03-13
Mark Abraham
Require padded atom data for PME GPU
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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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2020-03-12
Gilles Gouaillardet
grompp: fix the -ref <file> option
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2020-03-11
Szilárd Páll
Reorganize dipole calculation in do_force
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2020-03-11
Artem Zhmurov
Fix the post-submit failures
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2020-03-11
Artem Zhmurov
Take over management of OpenCL context from PME and...
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2020-03-11
Christian Blau
Amend optional documentation
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2020-03-11
Berk Hess
Add tests for graph
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2020-03-10
Berk Hess
Fix type in range and add tests
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2020-03-10
Artem Zhmurov
Use init(..) function to build DeviceContext
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2020-03-09
Mark Abraham
Consolidate PME GPU spline infrastructure
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2020-03-09
Paul Bauer
Fix wrong Docker images in doc builds
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2020-03-09
Artem Zhmurov
Make DeviceContext into a proper class
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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
Berk Hess
Make shake work without graph
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2020-03-06
Mark Abraham
Simplify compiling GPU code for tests
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2020-03-06
Paul Bauer
Fix Gitlab build issues
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2020-03-05
Christian Blau
Add function calls to MdModules to sign up for notifica...
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2020-03-05
Christian Blau
Split off implementation details of MdModuleNotification
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2020-03-05
Artem Zhmurov
Finalize renaming of bEnerVir to computeEnergyAndVirial
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2020-03-05
Mark Abraham
Simplify PME step workload management
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2020-03-05
Berk Hess
Add InteractionDefinitions
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2020-03-04
Mark Abraham
Improve TPI handling
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2020-03-04
Magnus Lundborg
Separate AWH parameter reading and checking
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2020-03-04
Artem Zhmurov
Do not count PME only rank when initializing NBNXM
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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
Artem Zhmurov
Move the PmePPCommGpu initialization from forcerec...
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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
Paul Bauer
Always hash files when building from release tarball
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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
Paul Bauer
Add Cuda build to gitlab CI
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2020-03-02
Berk Hess
Fix center of mass motion removal with frozen atoms
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2020-03-02
Artem Zhmurov
Update the message on whether update and constraints...
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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
Berk Hess
Fix too small pairlist buffer on Intel GPUs
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2020-03-02
Paul Bauer
Revert "Remove frozen atoms from VCM groups"
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2020-03-02
Paul Bauer
Remove frozen atoms from VCM groups
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2020-03-02
Gilles Gouaillardet
Remove unused variable from nbnxm headers.
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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_gp...
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2020-02-28
Paul Bauer
Version 2019.6
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2020-02-27
Pascal Merz
Loosen gmxapi stopsignaler test
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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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2020-02-27
Pascal Merz
Use legacy code path for t_graph (modular simulator)
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2020-02-27
Pascal Merz
Extract and expose function to determine whether molecu...
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2020-02-26
Pascal Merz
Fix constraint contribution to dhdl (modular simulator)
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2020-02-26
Szilárd Páll
Avoid mdrun terminate due to GPU sanity check errors
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2020-02-26
Szilárd Páll
Document NVIDIA OpenCL broken on Volta and Turing
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2020-02-26
Szilárd Páll
Remove outdated PME-GPU limitation in user guide
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2020-02-26
Pascal Merz
Fix calculation of reciprocal terms in rerun
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2020-02-25
Magnus Lundborg
Fix out of sync checkpoint files in simulations sharing...
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2020-02-25
Artem Zhmurov
Fix the RVec to float3 conversion test
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2020-02-25
Szilárd Páll
Improve GPU update tasks assignment consistency
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2020-02-25
M. Eric Irrgang
Remove cruft and resolve deprecation warnings.
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2020-02-25
Paul Bauer
Avoid integer overflow in dispersion correction
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2020-02-25
Christian Blau
Document density-fit cross-correlation in .mdp options
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