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Ensure restart with update groups always works
[alexxy/gromacs.git]
/
api
/
2021-06-28
M. Eric Irrgang
Restore gmxapi._gmxapi.add_mdmodule() Python functionality.
tree
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commitdiff
2021-06-18
Alexey Shvetsov
Allow to build and install nblib and gmxapi without...
tree
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commitdiff
2021-03-08
Joe Jordan
Correct the dependencies of nblib tests
tree
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commitdiff
2021-03-05
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
tree
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commitdiff
2021-02-11
M. Eric Irrgang
Use GmxManageMPI variables for gmxapi.
tree
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commitdiff
2021-02-04
Mark Abraham
Define M_PI when it is not defined
tree
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commitdiff
2021-01-28
Paul Bauer
Fix NB-LIB copyright
tree
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commitdiff
2021-01-28
kanduri
Fix failing listed-forces test
tree
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commitdiff
2021-01-26
Paul Bauer
Add new sample script for listed forces
tree
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commitdiff
2021-01-26
ejjordan
Add necessary dependence of sample test on check-nblib
tree
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commitdiff
2021-01-26
Mark Abraham
Stop installing NB-LIB argon-forces-integration binary
tree
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commitdiff
2021-01-25
Mark Abraham
Use ctest better to run NB-LIB sample code as a test
tree
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commitdiff
2021-01-25
Joe Jordan
Check availability of compile flags at cmake time
tree
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commitdiff
2021-01-25
ejjordan
Rename DefaultAngle to HarmonicAngleType in nblib liste...
tree
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commitdiff
2021-01-20
Paul Bauer
NBLIB: Remove preprocessor macros
tree
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commitdiff
2021-01-07
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
tree
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commitdiff
2020-12-10
Berk Hess
A check for perturbed listed pairs beyond rlist
tree
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commitdiff
2020-12-09
Mark Abraham
Fix compilation and tests with icc 19.1.2
tree
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commitdiff
2020-11-24
Paul Bauer
Merge branch 'origin/release-2020' into merge-2020...
tree
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commitdiff
2020-11-17
Joe Jordan
Remove some extraneous compiler flags from nblib
tree
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commitdiff
2020-11-10
Paul Bauer
Disable failing NB-LIB listed forces tests
tree
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commitdiff
2020-11-10
kanduri
NBLIB: Fix build warning from uninitialized array
tree
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commitdiff
2020-11-09
Joe Jordan
Add backend for nblib listed forces API
tree
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commitdiff
2020-11-04
Mark Abraham
Remove logging from hardware detection
tree
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commitdiff
2020-11-04
Joe Jordan
NBLIB listed forces API update
tree
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commitdiff
2020-11-02
ejjordan
Update to nblib non-bonded backend
tree
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commitdiff
2020-11-02
M. Eric Irrgang
Remove an unnecessary transitive dependency of imported...
tree
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commitdiff
2020-10-30
Joe Jordan
Introduce nblib versioning
tree
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commitdiff
2020-10-27
M. Eric Irrgang
Normalize FindMPI hints.
tree
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commitdiff
2020-10-27
M. Eric Irrgang
Clarify behavior of LegacyMdrunOptions.
tree
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commitdiff
2020-10-26
M. Eric Irrgang
Tell gmxapi to look for MPI, when appropriate.
tree
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commitdiff
2020-10-21
Paul Bauer
Only build nblib tests when requested
tree
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commitdiff
2020-10-20
M. Eric Irrgang
Update gmxapi version details.
tree
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commitdiff
2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
tree
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commitdiff
2020-10-15
Andrey Alekseenko
Increase tolerances for NBlibTest.SpcMethanolForcesAreC...
tree
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commitdiff
2020-10-12
Gilles Gouaillardet
Fix nblib flags
tree
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commitdiff
2020-10-09
Szilárd Páll
Fix NBLIB CMake error message
tree
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commitdiff
2020-10-09
Andrey Alekseenko
api/nblib/tests/integrator.cpp: Minor changes
tree
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commitdiff
2020-10-08
Andrey Alekseenko
NBlibTest/IntegratorWorks: Initialize x's and v's
tree
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commitdiff
2020-10-07
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
tree
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commitdiff
2020-10-02
M. Eric Irrgang
Let gmxapi installation record the GROMACS library...
tree
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commitdiff
2020-09-30
Joe Jordan
Add nblib sample script
tree
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commitdiff
2020-09-29
ejjordan
Fail gracefully when nblib cannot be built
tree
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commitdiff
2020-09-29
Joe Jordan
Add nblib backend: Part 2 of 2
tree
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commitdiff
2020-09-29
M. Eric Irrgang
Clarifications for ResourceAssignment interface.
tree
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commitdiff
2020-09-29
M. Eric Irrgang
Support ResourceAssignment interface for tMPI library...
tree
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commitdiff
2020-09-29
M. Eric Irrgang
Allow MPI-enabled clients to provide the library commun...
tree
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commitdiff
2020-09-29
M. Eric Irrgang
Use MpiContextManager to provide MPI communicator.
tree
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commitdiff
2020-09-29
M. Eric Irrgang
Relocate MpiContextManager.
tree
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commitdiff
2020-09-29
M. Eric Irrgang
Interface updates allowing client to provide MPI commun...
tree
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commitdiff
2020-09-28
Joe Jordan
Add nblib backend: Part 1 of 2
tree
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commitdiff
2020-09-28
Joe Jordan
Add initial nblib public API
tree
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commitdiff
2020-09-14
M. Eric Irrgang
Create and use SimulationInput module.
tree
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commitdiff
2020-08-31
Paul Bauer
Merge branch 'release-2020' into master
tree
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commitdiff
2020-08-18
M. Eric Irrgang
Allow more granularity for public interfaces in build...
tree
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commitdiff
2020-07-30
M. Eric Irrgang
Move sources for libgmxapi.
tree
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commitdiff
2020-07-29
M. Eric Irrgang
Use GMXAPI CMake option guard for gmxapi target declara...
tree
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commitdiff
2020-07-15
M. Eric Irrgang
Begin moving installed interface to `api/`
tree
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commitdiff