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Fix compiler issues
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
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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2018-10-14
M. Eric Irrgang
Resolve some linter warnings.
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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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2018-10-12
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
Add restraints framework.
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2018-10-12
Viacheslav Bolnykh
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 Spoel
Reinstated quasiharmonic entropy calculation in gmx...
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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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2018-10-10
Paul Bauer
Include doi strings from zenodo during release
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2018-10-10
M. Eric Irrgang
gmxapi expects position independent code.
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2018-10-10
Szilárd Páll
Swap custom OpenCL memset kernel for clEnqueueFillBuffer
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2018-10-09
Szilárd Páll
Update regressiontest ref to download
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2018-10-09
Viacheslav Bolnykh
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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2018-10-08
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
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
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
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
Berk Hess
Make AVX2 pass TSAN
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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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2018-10-03
Mark Abraham
Use fast returns in md5 computation
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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
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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2018-10-02
Paul Bauer
Fix include formatting in gmxapi
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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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2018-10-01
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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2018-10-01
Mark Abraham
Tests for md5 computation on open files
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2018-09-29
Mark Abraham
Stop ICC ICE
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2018-09-29
Berk Hess
Add UpdateGroupsCog to DD
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2018-09-28
Mark Abraham
Use more default initialization of mdrun structs
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2018-09-28
Mark Abraham
Make some symbols in gmxpre-config.h always defined
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2018-09-27
Kevin Boyd
Reduce preprocessor dependency in resourcedivision.cpp
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2018-09-26
Berk Hess
Extract settle test water coordinates
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2018-09-26
Magnus Lundborg
Added pullCheckPbcWithinGroup() to check one group
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2018-09-26
Mark Abraham
Clarify distinct paths for mdrun log file handling
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2018-09-25
Berk Hess
Add UpdateGroupsCog class
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2018-09-25
Pascal Merz
Remove obsolete braces in do_md()
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2018-09-25
Pascal Merz
Remove rerun from do_md
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2018-09-24
M. Eric Irrgang
Fix gmxapi::Version test regression.
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2018-09-24
Berk Hess
Fix performance report when init_step!=0
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2018-09-24
Mark Abraham
Fix Doxygen links
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2018-09-23
Mark Abraham
Leak less from gromppp with cmap
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2018-09-22
Berk Hess
Add update groups boolean to DD
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2018-09-22
Berk Hess
Rename DD constraint booleans
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2018-09-22
Berk Hess
Add update groups
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2018-09-21
Szilárd Páll
Bump test timeout only for OpenCL integration tests
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2018-09-21
Roland Schulz
Fix clang-tidy warnings for clang 7
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2018-09-20
Mark Abraham
Update to test with clang-7
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2018-09-20
Berk Hess
Change pull buffers to std::vector
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2018-09-18
Berk Hess
Introduce extractILists helper function
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2018-09-18
Mark Abraham
Separated partitioning and dlb code within domdec
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2018-09-18
Pascal Merz
Introduce stop handler
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2018-09-18
Pascal Merz
Introduce checkpoint handler
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2018-09-18
Pascal Merz
Introduce reset handler
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2018-09-18
Mark Abraham
Add not_null from GSL
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2018-09-18
Roland Schulz
Fix bitmask printing
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2018-09-17
M. Eric Irrgang
Framework in which to build gmxapi.
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2018-09-17
Paul Bauer
Properly initialize idef in topologies
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2018-09-17
Berk Hess
Move ifunc stuff from idef.h to ifunc.h
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2018-09-17
Kevin Boyd
Added basic tests for gmx msd
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2018-09-16
Joe Jordan
Move variables around in pdb2gmx
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2018-09-14
M. Eric Irrgang
Rearrange mdrun/runner.h
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2018-09-14
Paul Bauer
Introduce gmx report-methods
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