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Disable PME Mixed mode with FEP
2021-10-18
Andrey Alekseenko
Disable PME Mixed mode with FEP
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2021-09-14
Mark Abraham
Clang-format
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2021-09-10
Mark Abraham
Word SIMD report better
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2021-09-09
Andrey Alekseenko
Fix typo in selectSpreadKernelPtr causing wrong kernel...
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2021-08-12
Mark Abraham
Fix bugs in gmx chi and gmx angle
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2021-06-21
Eliane Briand
Reworked convert-tpr runtime extension
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2021-06-18
Andrey Alekseenko
Minor docs fixes
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2021-05-18
Roland Schulz
Fix build with clang-cuda
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2021-04-22
Andrey Alekseenko
Fix buffer overrun when invalid value passed to numPbcDimensions
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2021-04-11
Roland Schulz
Fix compile with Intel oneAPI 2021.2
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2021-03-01
Mark Abraham
Various fixes for gmx xpm2ps
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2021-02-19
Andrey Alekseenko
Correct docs and add safeguard for non-pulsed electric...
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2021-02-02
Szilárd Páll
Improve DLB recommendation
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2021-01-28
Paul Bauer
Fix NB-LIB copyright
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2021-01-27
Andrey Alekseenko
SYCL: fix typo in a test and clean-up non-standard...
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2021-01-25
Andrey Alekseenko
Update self-documentation in admin/git-pre-commit
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2021-01-09
Andrey Alekseenko
densityfit: Fix typo in use of iterators
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2021-01-07
Paul Bauer
Write copyright output files as utf8
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2020-12-17
Mark Abraham
Update CI image to OneAPI 2021.1.1, add ICC tests.
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2020-11-11
Szilárd Páll
Fix gcc 9 "warning: ‘unused’ attribute ignored"
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2020-11-10
Mark Abraham
Add move operations to GpuHaloExchange
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2020-11-06
Andrey Alekseenko
Suggest environment variable to limit visible SYCL...
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2020-11-02
Andrey Alekseenko
Rework handling of PATH-like variables in GMXRC.bash/zsh
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2020-10-28
Andrey Alekseenko
Make dispatchTemplatedFunction compatible with MSVC
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2020-10-26
M. Eric Irrgang
Tell gmxapi to look for MPI, when appropriate.
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2020-10-24
Paul Bauer
Disallow OpenMP on Windows in CI
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2020-10-24
Szilárd Páll
Exclude CUDA 10.2 as well from C++17 compilation
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2020-10-22
Artem Zhmurov
Use and properly initialize PRNG when hardware random...
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2020-10-21
Andrey Alekseenko
Revert "densityfit: Fix inconsistent use of iterators"
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2020-10-21
Andrey Alekseenko
densityfit: Fix inconsistent use of iterators
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2020-10-19
Andrey Alekseenko
Fix random doxygen warnings and typos
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2020-10-14
Andrey Alekseenko
Add static constexpr members to naming style guide
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2020-10-08
Andrey Alekseenko
NBlibTest/IntegratorWorks: Initialize x's and v's
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2020-10-06
Paul Bauer
Set proper deviceVendor with SYCL
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2020-10-02
Joe Jordan
Add tests for setStringEntry
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2020-09-30
Andrey Alekseenko
Squash SYCL DeviceContext and DeviceStream
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2020-09-30
Andrey Alekseenko
Fix Doxygen formula generation
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