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alexxy/gromacs.git
2018-10-18
Berk Hess
Add env.var. to disable update groups
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2018-10-16
Mark Abraham
Eliminated t_ifunc from t_interaction_function
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2018-10-16
Magnus Lundborg
Move gmx_ffparams_t to forcefieldparameters
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2018-10-16
Mark Abraham
Task assignment for bonded interactions on CUDA GPUs
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2018-10-16
Mark Abraham
Fix compiler issues
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2018-10-16
Mark Abraham
Removed support for NVIDIA CC 2.x devices (codename...
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2018-10-15
Mark Abraham
Improve robustness of end-to-end testing
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2018-10-15
M. Eric Irrgang
Release notes for restraint module and gmxapi.
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2018-10-15
Mark Abraham
Create ExclusionBlocks
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2018-10-15
Mark Abraham
De-duplicating mdrun setup
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2018-10-15
Magnus Lundborg
Enable output of average pull force and positions.
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2018-10-15
M. Eric Irrgang
Ignore pyenv config file.
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2018-10-15
M. Eric Irrgang
Preparation for de-duplicating mdrun setup
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2018-10-14
M. Eric Irrgang
Add some "to do"s for MDModules and Impl.
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2018-10-14
Mark Abraham
Fix compiler warnings
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2018-10-14
M. Eric Irrgang
Resolve some linter warnings.
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2018-10-14
Szilárd Páll
Fix more clang-6 warnings in CUDA code
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2018-10-14
M. Eric Irrgang
Test signaling facility through session resources.
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2018-10-14
Szilárd Páll
Modernize OpenCL memory allocation flags
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2018-10-14
M. Eric Irrgang
Clean up gmxapi testsupport output.
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2018-10-14
M. Eric Irrgang
gmxapi::UsageError
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2018-10-14
M. Eric Irrgang
Allow API access to simulation signals.
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2018-10-13
Aleksei Iupinov
Add and enable PME OpenCL
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2018-10-13
Mark Abraham
Quiet compiler warnings
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2018-10-13
Viacheslav...
Updated name of intemolecular exclusions function
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2018-10-13
Mark Abraham
Deprecate various functionality in GROMACS 2019
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2018-10-12
M. Eric Irrgang
Add gmxapi session resources.
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2018-10-12
M. Eric Irrgang
Enable restraints facilities.
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2018-10-12
M. Eric Irrgang
Add API for adding MDModules / Restraints.
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2018-10-12
Berk Hess
Implement assigning bondeds to the GPU
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2018-10-12
M. Eric Irrgang
Initialize force vector in PotentialPointData constructor.
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2018-10-12
M. Eric Irrgang
Add restraints framework.
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2018-10-12
Viacheslav...
Implemented QM/MM workflow inside core GROMACS
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2018-10-12
Mark Abraham
Exclude gmxapi source files from include sorting
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2018-10-11
David van der...
Reinstated quasiharmonic entropy calculation in gmx...
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2018-10-11
M. Eric Irrgang
Add gmxapi::Workflow.
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2018-10-11
M. Eric Irrgang
Add gmxapi::Session.
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2018-10-11
Mark Abraham
Fix PaddedVector issues
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2018-10-11
Mark Abraham
Open mdrun log file only once
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2018-10-10
Paul Bauer
Include doi strings from zenodo during release
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2018-10-10
Paul Bauer
Wrong name for report-methods tool
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2018-10-10
M. Eric Irrgang
gmxapi expects position independent code.
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2018-10-10
Berk Hess
Move pull output functions to output.cpp
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2018-10-10
Szilárd Páll
Swap custom OpenCL memset kernel for clEnqueueFillBuffer
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2018-10-10
Berk Hess
Minor refactoring in bonded threading
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2018-10-09
Szilárd Páll
Update regressiontest ref to download
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2018-10-09
Viacheslav...
Implemented changes to preprocessor to work with MiMiC...
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2018-10-09
Mark Abraham
Fix DomdecOptions default
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2018-10-09
Roland Schulz
Fix MSAN errors
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2018-10-09
Berk Hess
Fix compiler warning
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2018-10-08
Berk Hess
Enable update groups
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2018-10-08
Szilárd Páll
Tweak FindFFTW API checks
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2018-10-08
Szilárd Páll
Fix clang-6 warnings
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2018-10-08
Roland Schulz
OCL: Add const to function arguments
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2018-10-08
Roland Schulz
Add OCL kernel target
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2018-10-08
Mark Abraham
Disable FPE explicitly for TPI force calculation
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2018-10-08
Szilárd Páll
Replace some NULL with nullptr in CUDA code
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2018-10-08
Roland Schulz
Fix OCL compiler warnings
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2018-10-08
Roland Schulz
Remove majority of OCL command line constants
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2018-10-08
Mark Abraham
Implement PaddedVector
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2018-10-08
Paul Bauer
Workaround for ICC postsubmit bug
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2018-10-08
Mark Abraham
More updates to test matrix
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2018-10-08
Mark Abraham
Fix make test
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2018-10-07
Szilárd Páll
Use new GPU slave for AMD OpenCL verify runs
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2018-10-07
Mark Abraham
Test with gcc 8 and cuda 10
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2018-10-05
Mark Abraham
Check log and other files differently during appending...
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2018-10-05
Berk Hess
Add update groups to DD atom displacement
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2018-10-05
Mark Abraham
Change to test TSAN with clang and libomp
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2018-10-05
Roland Schulz
Fix multiple bugs detected on Windows
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2018-10-05
Roland Schulz
OCL: Make variables const
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2018-10-05
M. Eric Irrgang
Add gmxapi::System.
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2018-10-05
Szilárd Páll
Update test matrices with new GPU specifiers
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2018-10-04
Roland Schulz
Use subgroup for warp_any and CJ4 prefetch
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2018-10-04
Berk Hess
Make AVX2 pass TSAN
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2018-10-04
Mark Abraham
Replace CUDA call deprecated in CUDA 10
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2018-10-04
Mark Abraham
Extract helper functions for preparing for appending
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2018-10-04
Mark Abraham
Simplify EM usage of mdebin
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2018-10-04
Berk Hess
Add note to avoid constraints=all-bonds
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2018-10-03
Mark Abraham
Use fast returns in md5 computation
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2018-10-03
Paul Bauer
Change acceptable precision in minimizer test
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2018-10-03
Magnus Lundborg
Allow using COM of previous step as PBC reference
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2018-10-03
Mark Abraham
Add end-to-end tests of energy minimization
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2018-10-03
Paul Bauer
Disable GMXAPI when only building mdrun
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2018-10-03
M. Eric Irrgang
Add gmxapi::Context.
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2018-10-03
M. Eric Irrgang
Combine private sections of Mdrunner definition.
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2018-10-03
Mark Abraham
Basic modernization of md5 handling
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2018-10-03
M. Eric Irrgang
Move mdrun mainFunction to client code.
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2018-10-03
M. Eric Irrgang
Add test data for gmxapi.
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2018-10-03
M. Eric Irrgang
Add gmxapi exceptions.
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2018-10-03
Berk Hess
Remove unnecessary clearing in gmxcpp
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2018-10-03
Berk Hess
Convert gmx_cpp to C++
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2018-10-02
Paul Bauer
Fix include formatting in gmxapi
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2018-10-02
M. Eric Irrgang
Add gmxapi::Status.
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2018-10-02
Roland Schulz
Use subgroup shuffle for reduction
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2018-10-02
Berk Hess
Update DD cutoffs for update groups
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2018-10-02
Mark Abraham
Reduce mdrun tests using group scheme
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2018-10-02
Roland Schulz
Narrow scope of ICC compiler work-around
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2018-10-01
Mark Abraham
Fix gcc-8 warnings about strings
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2018-10-01
Paul Bauer
Change get_atom_index to return int
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2018-10-01
Mark Abraham
Add release notes for removing non-reproducible aspects
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