biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅
next
Fix typos regarding FindPython3 CMake module hint.
2021-10-13
M. Eric Irrgang
Fix typos regarding FindPython3 CMake module hint.
commit
|
commitdiff
|
tree
2021-08-11
M. Eric Irrgang
Allow gmxapi Python package to build with all 2021...
commit
|
commitdiff
|
tree
2021-08-06
M. Eric Irrgang
Add a LICENSE file for gmxapi.
commit
|
commitdiff
|
tree
2021-08-05
M. Eric Irrgang
Add `long_description` to gmxapi package.
commit
|
commitdiff
|
tree
2021-06-28
M. Eric Irrgang
Restore gmxapi._gmxapi.add_mdmodule() Python functionality.
commit
|
commitdiff
|
tree
2021-02-11
M. Eric Irrgang
Use GmxManageMPI variables for gmxapi.
commit
|
commitdiff
|
tree
2021-01-24
M. Eric Irrgang
Update Dockerfiles for Python subpackages.
commit
|
commitdiff
|
tree
2021-01-24
M. Eric Irrgang
Finalize gmxapi Python package version 0.2.
commit
|
commitdiff
|
tree
2020-11-30
M. Eric Irrgang
Explicitly use xunit2 schema for pytest output.
commit
|
commitdiff
|
tree
2020-11-29
M. Eric Irrgang
Improve accessibility of pytest documentation.
commit
|
commitdiff
|
tree
2020-11-27
M. Eric Irrgang
Import setuptools early to suppress distutils warning.
commit
|
commitdiff
|
tree
2020-11-23
M. Eric Irrgang
Look for the various possible names of the gromacs...
commit
|
commitdiff
|
tree
2020-11-02
M. Eric Irrgang
Remove an unnecessary transitive dependency of imported...
commit
|
commitdiff
|
tree
2020-10-27
M. Eric Irrgang
Use the correct CI script for sample_restraint jobs.
commit
|
commitdiff
|
tree
2020-10-27
M. Eric Irrgang
Normalize FindMPI hints.
commit
|
commitdiff
|
tree
2020-10-27
M. Eric Irrgang
Clarify behavior of LegacyMdrunOptions.
commit
|
commitdiff
|
tree
2020-10-27
M. Eric Irrgang
Update image names in job definitions.
commit
|
commitdiff
|
tree
2020-10-26
M. Eric Irrgang
Tell gmxapi to look for MPI, when appropriate.
commit
|
commitdiff
|
tree
2020-10-23
M. Eric Irrgang
Update Docker image build scripts.
commit
|
commitdiff
|
tree
2020-10-22
M. Eric Irrgang
Use updated CI pipeline rules for Python package tests.
commit
|
commitdiff
|
tree
2020-10-20
M. Eric Irrgang
Update gmxapi version details.
commit
|
commitdiff
|
tree
2020-10-08
M. Eric Irrgang
Clarify the GMX_BUILD_MDRUN_ONLY full testing instructions.
commit
|
commitdiff
|
tree
2020-10-07
M. Eric Irrgang
Improve gmxPythonDiscovery.cmake
commit
|
commitdiff
|
tree
2020-10-05
M. Eric Irrgang
Don't override user provided CMAKE_OSX_DEPLOYMENT_TARGET.
commit
|
commitdiff
|
tree
2020-10-02
M. Eric Irrgang
Handle gmxapi tmpi parameters better.
commit
|
commitdiff
|
tree
2020-10-02
M. Eric Irrgang
Let gmxapi installation record the GROMACS library...
commit
|
commitdiff
|
tree
2020-10-01
M. Eric Irrgang
Use updated images for Python CI jobs.
commit
|
commitdiff
|
tree
2020-09-30
M. Eric Irrgang
Restrict gmxapi pytest tests to `-nt 2`
commit
|
commitdiff
|
tree
2020-09-30
M. Eric Irrgang
Specify OMP_NUM_THREADS for Pyhon CI scripts.
commit
|
commitdiff
|
tree
2020-09-29
M. Eric Irrgang
Clarifications for ResourceAssignment interface.
commit
|
commitdiff
|
tree
2020-09-29
M. Eric Irrgang
Support ResourceAssignment interface for tMPI library...
commit
|
commitdiff
|
tree
2020-09-29
M. Eric Irrgang
Allow MPI-enabled clients to provide the library communicator.
commit
|
commitdiff
|
tree
2020-09-29
M. Eric Irrgang
Use MpiContextManager to provide MPI communicator.
commit
|
commitdiff
|
tree
2020-09-29
M. Eric Irrgang
Relocate MpiContextManager.
commit
|
commitdiff
|
tree
2020-09-29
M. Eric Irrgang
Interface updates allowing client to provide MPI communicator.
commit
|
commitdiff
|
tree
2020-09-18
M. Eric Irrgang
Improve naming and docs.
commit
|
commitdiff
|
tree
2020-09-18
M. Eric Irrgang
Document a Mdrunner::BuilderImplementation member.
commit
|
commitdiff
|
tree
2020-09-15
M. Eric Irrgang
Remove outdated workaround.
commit
|
commitdiff
|
tree
2020-09-14
M. Eric Irrgang
Create and use SimulationInput module.
commit
|
commitdiff
|
tree
2020-09-14
M. Eric Irrgang
Refine the CMakeLists.txt for MPI gmxapi tests.
commit
|
commitdiff
|
tree
2020-09-09
M. Eric Irrgang
Explicitly include STL headers used in test.
commit
|
commitdiff
|
tree
2020-09-07
M. Eric Irrgang
Replace filename-based initialization functions.
commit
|
commitdiff
|
tree
2020-08-27
M. Eric Irrgang
Clarify t_inputrec allocation logic in runner.cpp.
commit
|
commitdiff
|
tree
2020-08-27
M. Eric Irrgang
Use a heap object for inputrec in gmx::Mdrunner::mdrunner().
commit
|
commitdiff
|
tree
2020-08-21
M. Eric Irrgang
Accept Python versions higher than 3.8.
commit
|
commitdiff
|
tree
2020-08-21
M. Eric Irrgang
Remove conditional for CMake < 3.12.
commit
|
commitdiff
|
tree
2020-08-18
M. Eric Irrgang
Allow more granularity for public interfaces in build...
commit
|
commitdiff
|
tree
2020-08-03
M. Eric Irrgang
Prevent failed commandline_operation from publishing...
commit
|
commitdiff
|
tree
2020-08-03
M. Eric Irrgang
Minor additions to gmxapi install.rst
commit
|
commitdiff
|
tree
2020-08-03
M. Eric Irrgang
Use importlib_resources in Python 3.6 images.
commit
|
commitdiff
|
tree
2020-07-31
M. Eric Irrgang
Normalize docker image names.
commit
|
commitdiff
|
tree
2020-07-31
M. Eric Irrgang
Fix some minor typesetting issues.
commit
|
commitdiff
|
tree
2020-07-31
M. Eric Irrgang
Improve install docs links.
commit
|
commitdiff
|
tree
2020-07-30
M. Eric Irrgang
Move sources for libgmxapi.
commit
|
commitdiff
|
tree
2020-07-30
M. Eric Irrgang
Remove disabled test for superseded feature.
commit
|
commitdiff
|
tree
2020-07-30
M. Eric Irrgang
Ignore a generated file.
commit
|
commitdiff
|
tree
2020-07-29
M. Eric Irrgang
Use GMXAPI CMake option guard for gmxapi target declaration.
commit
|
commitdiff
|
tree
2020-07-15
M. Eric Irrgang
Begin moving installed interface to `api/`
commit
|
commitdiff
|
tree
2020-07-11
M. Eric Irrgang
Fix libgromacs CMake target install syntax.
commit
|
commitdiff
|
tree
2020-07-10
M. Eric Irrgang
Fix libgromacs CMake target install syntax.
commit
|
commitdiff
|
tree
2020-07-01
M. Eric Irrgang
Clean up simulatorbuilder.h
commit
|
commitdiff
|
tree
2020-06-27
M. Eric Irrgang
Add missing ABI header.
commit
|
commitdiff
|
tree
2020-06-26
M. Eric Irrgang
Implement SimulatorBuilder.add() for BoxDeformationHandle.
commit
|
commitdiff
|
tree
2020-06-26
M. Eric Irrgang
Use TopologyData.
commit
|
commitdiff
|
tree
2020-06-26
M. Eric Irrgang
Use IonSwapping parameter.
commit
|
commitdiff
|
tree
2020-06-26
M. Eric Irrgang
Use CenterOfMassPulling
commit
|
commitdiff
|
tree
2020-06-26
M. Eric Irrgang
Use ReplicaExchange member instead of build() argument.
commit
|
commitdiff
|
tree
2020-06-26
M. Eric Irrgang
Use SimulatorModules parameter.
commit
|
commitdiff
|
tree
2020-06-26
M. Eric Irrgang
Use InteractiveMD SimulatorBuilder parameter.
commit
|
commitdiff
|
tree
2020-06-26
M. Eric Irrgang
Use LegacyInput.
commit
|
commitdiff
|
tree
2020-06-26
M. Eric Irrgang
Use ConstraintsParam.
commit
|
commitdiff
|
tree
2020-06-26
M. Eric Irrgang
Move Profiling parameter out of simulatorbuilder.build()
commit
|
commitdiff
|
tree
2020-06-26
M. Eric Irrgang
Use SimulatorEnv
commit
|
commitdiff
|
tree
2020-06-26
M. Eric Irrgang
Implement remaining SimulatorBuilder.add() methods.
commit
|
commitdiff
|
tree
2020-06-26
M. Eric Irrgang
Interface for remaining SimulatorBuilder.add() methods.
commit
|
commitdiff
|
tree
2020-06-26
M. Eric Irrgang
SimulatorBuilder.add() for StopHandlerBuilder.
commit
|
commitdiff
|
tree
2020-06-26
M. Eric Irrgang
Implement SimulatorBuilder.build()
commit
|
commitdiff
|
tree
2020-06-22
M. Eric Irrgang
Reformat pairs.cpp
commit
|
commitdiff
|
tree
2020-06-22
M. Eric Irrgang
Use Gromacs::gmx target to hint gmxapi tests.
commit
|
commitdiff
|
tree
2020-06-19
M. Eric Irrgang
Remove workaround for gcc bug 58265.
commit
|
commitdiff
|
tree
2020-06-16
M. Eric Irrgang
Improve pytest output handling.
commit
|
commitdiff
|
tree
2020-06-09
M. Eric Irrgang
Compartmentalize job rules.
commit
|
commitdiff
|
tree
2020-06-09
M. Eric Irrgang
Improve usage of Python logging module.
commit
|
commitdiff
|
tree
2020-05-29
M. Eric Irrgang
Handle arbitrary doxygen versions in Docker image build...
commit
|
commitdiff
|
tree
2020-05-28
M. Eric Irrgang
Remove unused (and broken) image from Docker image...
commit
|
commitdiff
|
tree
2020-05-28
M. Eric Irrgang
Docker image builds: simplify doxygen version handling.
commit
|
commitdiff
|
tree
2020-05-28
M. Eric Irrgang
Docker image builds: move doxygen handling to a separate...
commit
|
commitdiff
|
tree
2020-05-26
M. Eric Irrgang
Extend MPI ensemble testing for gmxapi.
commit
|
commitdiff
|
tree
2020-05-26
M. Eric Irrgang
Enable MPI ensemble testing for gmxapi.
commit
|
commitdiff
|
tree
2020-05-26
M. Eric Irrgang
Normalize gmxapi related release-2020 job logic.
commit
|
commitdiff
|
tree
2020-05-25
M. Eric Irrgang
Reduce console log output from sample_restraint tests.
commit
|
commitdiff
|
tree
2020-05-24
M. Eric Irrgang
Enable MPI ensemble testing for gmxapi.
commit
|
commitdiff
|
tree
2020-05-21
M. Eric Irrgang
Normalize gmxapi related release-2020 job logic.
commit
|
commitdiff
|
tree
2020-05-20
M. Eric Irrgang
Make sure images have /usr/bin/python
commit
|
commitdiff
|
tree
2020-05-14
M. Eric Irrgang
Update docker image build scripts for master branch.
commit
|
commitdiff
|
tree
2020-05-14
M. Eric Irrgang
Make sure CI script can call /bin/env python`
commit
|
commitdiff
|
tree
2020-05-14
M. Eric Irrgang
Minor clean up to buildall.sh
commit
|
commitdiff
|
tree
2020-05-14
M. Eric Irrgang
Allow llvm option already used in buildall.sh script.
commit
|
commitdiff
|
tree
2020-05-14
M. Eric Irrgang
Reduce console log output from sample_restraint tests.
commit
|
commitdiff
|
tree
2020-05-12
M. Eric Irrgang
Refine usage of *job:tags* parameter.
commit
|
commitdiff
|
tree
next