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Simplified uniform GPU selection in CMake
2020-08-04
Erik Lindahl
Simplified uniform GPU selection in CMake
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2020-08-04
Alan Gray
Fix compilation issue: pass variable of expected type...
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2020-07-31
Mark Abraham
Release configs were using a wrong build type
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2020-07-27
Mark Abraham
Fix warnings in release builds
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2020-07-27
Mark Abraham
Fix RDTSCP handling
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2020-07-20
Magnus Lundborg
Two sets of coefficients for Coulomb FEP PME on GPU
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2020-07-18
Pascal Merz
Follow up to "Separate StatePropagatorData element...
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2020-07-14
Pascal Merz
Separate energy data and element
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2020-07-11
Christoph Junghans
cmake: export cxx standard
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2020-07-01
Paul Bauer
Revert "Make everything run on Gitlab infrastructure."
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2020-06-27
M. Eric Irrgang
Add missing ABI header.
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2020-06-26
ejjordan
Increase BD ulp tolerance to avoid spurious test failures
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2020-06-24
Roland Schulz
Fix OpenCL install
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2020-06-24
Artem Zhmurov
Fix minor nit-picks
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2020-06-23
Mark Abraham
WIP: Finish removing compile_cpp_as_cuda
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2020-06-22
Artem Zhmurov
Remove DeviceStream include from GPU traits
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2020-06-09
M. Eric Irrgang
Improve usage of Python logging module.
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2020-06-08
Artem Zhmurov
Move constraints related logic to constraints file
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2020-06-08
Kevin Boyd
Replace nbnxn_buffer_flags_t with vector
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2020-05-29
Artem Zhmurov
Unify initialization of GPU and CPU SETTLE
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2020-05-26
M. Eric Irrgang
Normalize gmxapi related release-2020 job logic.
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2020-05-25
Erik Lindahl
Fix warnings on llvm 11 compilers
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2020-05-25
Paul Bauer
Fix awk error in clang-tidy script
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2020-05-24
Paul Bauer
Add conversion from new to legacy symtab
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2020-05-24
Kevin Boyd
Clean up grompp memory leaks in rotation and pull structures.
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2020-05-24
Paul Bauer
Avoid parsing of fatalerror.cpp as lint failure
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2020-05-22
Artem Zhmurov
Remove dependence of constraints on t_mdatoms
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2020-05-14
M. Eric Irrgang
Update docker image build scripts for master branch.
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2020-05-14
M. Eric Irrgang
Make sure CI script can call /bin/env python`
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2020-05-14
M. Eric Irrgang
Minor clean up to buildall.sh
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2020-05-14
M. Eric Irrgang
Allow llvm option already used in buildall.sh script.
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2020-05-13
Paul Bauer
Fix check source error parsing
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2020-05-11
Artem Zhmurov
Unify CUDA and OpenCL lookup-table creation
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2020-05-05
Artem Zhmurov
Unify CUDA and OpenCL lookup-table creation
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2020-05-04
Paul Bauer
Fix cmake error: Mixed styles of target_link_libraries...
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2020-05-04
Artem Zhmurov
Unify CUDA and OpenCL lookup-table creation
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2020-04-30
ejjordan
Add EOF newlines to eliminate compiler warnings
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2020-04-30
ejjordan
Remove cmake logic that is outdated by requiring cmake...
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2020-04-28
Roland Schulz
Add clang WA
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2020-04-28
Roland Schulz
Fix MSVC 2019 test failures
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2020-04-27
Artem Zhmurov
Fix the removal of COM velocity in case of GPU update
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2020-04-27
Artem Zhmurov
Move PBC setup out of the launchKernel(...) in GPU...
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2020-04-27
Paul Bauer
Fix segmentation fault in do_dssp
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2020-04-25
Mark Abraham
Move configuration of global headers
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2020-04-25
Paul Bauer
Fix copyright header
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2020-04-25
Roland Schulz
Fix MSVC 2019 warnings
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2020-04-23
Paul Bauer
Use branch point also for format and copyright check
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2020-04-23
Mark Abraham
Mark HWLOC cmake cache variable as advanced
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2020-04-22
Pascal Merz
Make init_dires independent of t_commrec
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2020-04-21
Mark Abraham
Fix warnings with clang 9
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2020-04-20
Artem Zhmurov
Fix the number of steps check when checkpoint is loaded
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2020-04-20
Paul Bauer
Make tests check code for warnings same as the main...
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2020-04-16
Artem Zhmurov
Unify CUDA and OpenCL lookup-table creation
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2020-04-14
Pascal Merz
Make bonded interaction checking more robust (modular...
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2020-04-13
Mark Abraham
Fix warnings for no-mpi build
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2020-04-12
Mark Abraham
Removed unused variable in force table generation
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2020-04-11
Paul Bauer
Add Image for GCC 7 and AMD OpenCL
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2020-04-07
Mark Abraham
Replace EnumOption with EnumerationArrayOption
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2020-04-07
M. Eric Irrgang
Prepare Python environments for GitLab CI pipeline.
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2020-04-07
Pascal Merz
Make global topology constant in energyOutput.printAnnealing...
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2020-04-06
Berk Hess
Move force buffer resizing to mdsetup
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2020-04-06
Pascal Merz
Make bonded interaction checking more robust (modular...
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2020-04-03
M. Eric Irrgang
Improve gmxapi Python package dependency resolution.
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2020-04-03
M. Eric Irrgang
Prune change-management.rst and update links.
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2020-03-31
M. Eric Irrgang
Prepare Python environments for GitLab CI pipeline.
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2020-03-30
Mark Abraham
Set buffers appropriately so .xpm files can be read.
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2020-03-30
M. Eric Irrgang
Require Python 3.6.
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2020-03-23
Artem Zhmurov
Introduce DeviceStreamManager
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2020-03-21
Paul Bauer
Add Documentation build to script
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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
M. Eric Irrgang
Add stub Variables documentation to GitLab CI doc.
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2020-03-17
Berk Hess
Disable Ewald dipole correction without DD
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2020-03-16
M. Eric Irrgang
Define an argparse parent parser for container image...
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2020-03-14
Mark Abraham
Move testing code to test directory
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2020-03-12
Gilles Gouaillardet
grompp: fix the -ref <file> option
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2020-03-10
Artem Zhmurov
Use init(..) function to build DeviceContext
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2020-03-07
Berk Hess
Make shake work without graph
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2020-03-04
Mark Abraham
Improve TPI handling
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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
Paul Bauer
Remove frozen atoms from VCM groups
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2020-02-27
Pascal Merz
Loosen gmxapi stopsignaler test
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2020-02-27
Pascal Merz
Extract and expose function to determine whether molecules...
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2020-02-26
Szilárd Páll
Remove outdated PME-GPU limitation in user guide
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2020-02-25
Magnus Lundborg
Fix out of sync checkpoint files in simulations sharing...
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2020-02-24
Paul Bauer
Fix clang-6 image template
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2020-02-20
Artem Zhmurov
Use CUDA float3 vector type instead of fvec in GPU...
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2020-01-29
Paul Bauer
Workaround for Gitlab archive size
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2020-01-29
Magnus Lundborg
More SIMD preparations in the FE calculations
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2020-01-29
Paul Bauer
Add replacement for symbol table
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2020-01-27
Mark Abraham
Remove element-size member fields
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2020-01-27
Mark Abraham
Make NbnxnGpu class with constructor
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2020-01-24
Szilárd Páll
Add target for offline PME OpenCL compilation
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2020-01-24
Magnus Lundborg
Removed SC RPower 48 from FEP kernel
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2020-01-17
Mark Abraham
Regularize nbnxm module doxygen
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2020-01-17
Paul Bauer
Fix bad link in developer docs
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2020-01-17
Berk Hess
Add check for shells and GPU update
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2020-01-13
Paul Bauer
Revert "Exclude build-system files from CPack"
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2020-01-13
Christoph Junghans
gmxManageMPI.cmake: convert MPI FLAGS to lists
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