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Avoid allocating SYCL buffer on each call to PME solve
[alexxy/gromacs.git]
/
src
/
gromacs
/
math
/
2021-10-18
Andrey Alekseenko
Merge release-2021 into master
tree
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commitdiff
2021-09-14
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
tree
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commitdiff
2021-08-19
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
tree
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commitdiff
2021-08-03
Mark Abraham
Update bundled GoogleTest to current HEAD
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commitdiff
2021-06-29
Paul Bauer
Merge branch release-2021 into master
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commitdiff
2021-06-29
Andrey Alekseenko
Revert "Enable back floating-point exceptions for SYCL...
tree
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commitdiff
2021-06-23
Andrey Alekseenko
Enable back floating-point exceptions for SYCL build
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commitdiff
2021-05-15
Paul Bauer
Use InheritParentConfig: true in clang-tidy files
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commitdiff
2021-05-11
Mark Abraham
Apply clang-format-11
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commitdiff
2021-05-07
Paul Bauer
Merge branch release-2021 into merge-2021-into-master
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commitdiff
2021-05-05
Paul Bauer
Apply misc clang-tidy-11 fixes
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commitdiff
2021-03-23
Berk Hess
Add comparison operator to BasicVector
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commitdiff
2021-03-23
ejjordan
Forward declare ArrayRef more and inlcude basedefinitio...
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commitdiff
2021-03-15
Paul Bauer
Move M_PI definition to math/units.h
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commitdiff
2021-03-08
ejjordan
Remove includes from math/utilities that are not needed...
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commitdiff
2021-03-05
Paul Bauer
Remove physical constant enums
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commitdiff
2021-03-05
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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commitdiff
2021-02-22
Joe Jordan
Hold unique_ptr to gmx_ewald_tab_t in forcerec
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commitdiff
2021-02-12
Andrey Alekseenko
Add gmx::isPowerOfTwo function
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commitdiff
2021-02-12
Mark Abraham
Merge branch release-2021 into master
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commitdiff
2021-02-08
Andrey Alekseenko
Disable FPE for SYCL builds
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commitdiff
2021-01-29
Mark Abraham
Remove PrivateImplPointer in favour of std::unique_ptr
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commitdiff
2021-01-29
Mark Abraham
Merge branch release-2021
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commitdiff
2021-01-20
Mark Abraham
Fix PaddedVector move constructor
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commitdiff
2021-01-09
Andrey Alekseenko
densityfit: Fix typo in use of iterators
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commitdiff
2021-01-07
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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commitdiff
2020-12-18
Mark Abraham
Merge branch release-2021
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commitdiff
2020-12-16
M. Eric Irrgang
Apply re-formatting to C++ in src/ tree.
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commitdiff
2020-12-09
Mark Abraham
Fix compilation and tests with icc 19.1.2
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commitdiff
2020-11-24
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
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commitdiff
2020-11-24
Paul Bauer
Merge branch 'origin/release-2020' into merge-2020...
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commitdiff
2020-11-20
M. Eric Irrgang
Create CMake targets for each of the modules.
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commitdiff
2020-11-05
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
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commitdiff
2020-11-04
M. Eric Irrgang
Establish `api/` as the home for installed headers.
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commitdiff
2020-10-21
Andrey Alekseenko
Revert "densityfit: Fix inconsistent use of iterators"
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commitdiff
2020-10-21
Andrey Alekseenko
densityfit: Fix inconsistent use of iterators
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
2020-10-19
Andrey Alekseenko
Fix random doxygen warnings and typos
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commitdiff
2020-10-07
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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commitdiff
2020-09-22
Christian Blau
Nelder-Mead downhill simplex optimisation
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commitdiff
2020-09-10
Joe Jordan
Replace GMX_ASSERT with assert in vectypes.h
tree
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commitdiff
2020-09-07
Christian Blau
Fix clang-format failure in coordinatetransformation.h
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commitdiff
2020-09-07
Christian Blau
Implement affine coordinate transformation
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commitdiff
2020-08-31
Paul Bauer
Merge branch 'release-2020' into master
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commitdiff
2020-08-13
Christian Blau
Remove superfluous math utility functions
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commitdiff
2020-07-29
Artem Zhmurov
Revert c++-17 features that are not supported by CUDA...
tree
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commitdiff
2020-07-15
Alexey Shvetsov
Allow to compile template with gmx-lagacyapi enabled
tree
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commitdiff
2020-07-06
Roland Schulz
Modernize STL usage
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commitdiff
2020-07-02
Christian Blau
Coordinate transformation on single RVecs
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commitdiff
2020-05-19
Paul Bauer
Remove unnecessary includes of arrayref.h
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commitdiff
2020-05-12
Berk Hess
Extract helper force buffers to a separate class
tree
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commitdiff
2020-05-06
Paul Bauer
Merge branch 'origin/release-2020' into master
tree
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commitdiff
2020-04-30
M. Eric Irrgang
Update header sorting.
tree
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commitdiff
2020-04-27
Mark Abraham
Improved some logic in do_force
tree
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commitdiff
2020-04-08
Mark Abraham
Fixes for clang-tidy-9
tree
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commitdiff
2020-04-07
Mark Abraham
Replace EnumOption with EnumerationArrayOption
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commitdiff
2020-04-03
M. Eric Irrgang
Prune change-management.rst and update links.
tree
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commitdiff
2020-03-06
Mark Abraham
Simplify compiling GPU code for tests
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commitdiff
2020-03-04
Paul Bauer
Merge branch release-2020 into master
tree
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commitdiff
2020-02-28
Paul Bauer
Merge branch release-2019 into release-2020
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commitdiff
2020-02-05
Pascal Merz
Test PaddedVector to ArrayRef conversion
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commitdiff
2020-01-28
Paul Bauer
Merge branch origin/release-2020 into master
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commitdiff
2020-01-09
Mark Abraham
Split lines with many copyright years
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commitdiff
2020-01-08
Roland Schulz
Merge release-2019 into release-2020
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commitdiff
2019-12-27
Paul Bauer
Merge origin/release-2019 into release-2020
tree
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commitdiff
2019-12-12
Mark Abraham
Merge "Merge branch 'origin/release-2020' into master"
tree
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commitdiff
2019-12-12
Paul Bauer
Merge branch 'origin/release-2020' into master
tree
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commitdiff
2019-12-05
Christian Blau
Relax cross-correlation test precision
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commitdiff
2019-12-02
Christian Blau
Relax test tolerance for cross correlation measure...
tree
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commitdiff
2019-11-29
Mark Abraham
Merge branch release-2019 into release-2020
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commitdiff
2019-11-21
Mark Abraham
Merge branch release-2020
tree
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commitdiff
2019-11-20
Paul Bauer
Merge 'origin/release-2019' into release-2020
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commitdiff
2019-11-13
Erik Lindahl
Updated physical constants to CODATA 2018
tree
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commitdiff
2019-11-07
Paul Bauer
Apply clang-format to source tree
tree
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commitdiff
2019-11-01
Christian Blau
Fix cross-correlation calculation instability
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commitdiff
2019-10-29
Paul Bauer
Merge branch 'release-2019' into master
tree
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commitdiff
2019-10-18
Christian Blau
Adaptive force scaling for densityfitting
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commitdiff
2019-10-16
Christian Blau
Exponential moving average
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commitdiff
2019-09-25
Szilárd Páll
Merge remote-tracking branch 'origin/release-2019'
tree
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commitdiff
2019-09-24
Paul Bauer
Merge branch release-2019 into master
tree
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commitdiff
2019-09-22
Christian Blau
Add cross-correlation as density simlarity measure
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commitdiff
2019-09-09
Christian Blau
Relative entropy as density similarity measure
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commitdiff
2019-08-27
Christian Blau
Add density fitting parameters
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commitdiff
2019-08-27
Christian Blau
Access to GaussTransform3D data
tree
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commitdiff
2019-08-26
Paul Bauer
Remove installed headers from CMake
tree
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commitdiff
2019-08-23
Mark Abraham
Update clang-tidy to clang version 8
tree
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commitdiff
2019-08-22
Mark Abraham
Merge branch release-2019
tree
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commitdiff
2019-08-20
Mark Abraham
Apply clang-tidy-8 readability-uppercase-literal-suffix
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commitdiff
2019-08-19
Mark Abraham
Modernize t_matrix, t_mapping, t_rgb
tree
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commitdiff
2019-08-09
Paul Bauer
Add conversion from legacy to modern matrix type
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commitdiff
2019-08-08
Christian Blau
Harmonize mrc density format extents with rest of code.
tree
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commitdiff
2019-08-05
Paul Bauer
Add free function to convert matrix type
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commitdiff
2019-08-01
Mark Abraham
Manage compiler flags and some include options per...
tree
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commitdiff
2019-08-01
Paul Bauer
Merge release-2019 into master
tree
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commitdiff
2019-07-25
Kevin Boyd
Add transpose operation to Matrix3x3
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commitdiff
2019-07-24
Christian Blau
Fix HTML source documenation error caused by GaussTrans...
tree
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commitdiff
2019-07-23
Kevin Boyd
Modernize syntax of enable_if and traits to use _t...
tree
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commitdiff
2019-07-11
Kevin Boyd
Use const views in matrix determinant calculation
tree
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commitdiff
2019-07-11
Kevin Boyd
Add trace functionality to 3x3 matrices
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commitdiff
2019-07-10
Kevin Boyd
Add implicit conversion of mdspan-containing types...
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