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8f554a3b1c
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Clean up
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2023-01-24 12:30:18 -07:00 |
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973190fef6
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Merge remote-tracking branch 'upstream/develop' into msmeam-adr
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2023-01-19 19:26:49 -07:00 |
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3eb22313ed
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Default nvcc wrapper
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2023-01-19 19:26:42 -07:00 |
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fbbe66c8bd
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Merge branch 'develop' into lepton-package
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2023-01-06 17:53:23 -05:00 |
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3f496905d6
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Merge branch 'develop' into lepton-package
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2023-01-06 00:44:28 -05:00 |
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01d9033e2d
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Merge branch 'develop' into collected-small-changes
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2023-01-05 23:36:45 -05:00 |
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3bf527d070
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Merge pull request #3579 from akohlmey/linalg-in-cpp
Convert linalg library from Fortran to C++
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2023-01-05 21:16:06 -05:00 |
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821b34de78
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Merge pull request #3585 from yury-lysogorskiy/feature/pace-extrapolation-kokkos
Feature/pace extrapolation kokkos
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2023-01-05 19:15:49 -05:00 |
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5cbe303af4
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Merge branch 'develop' into collected-small-changes
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2023-01-04 07:28:03 -05:00 |
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d9abc3fcc0
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update CUDA Toolkit / GPU compatibility lists and GPU package compilation settings
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2023-01-03 11:56:44 -05:00 |
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e033cebcdd
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update lammps-user-pace version and checksum
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2023-01-03 14:30:04 +01:00 |
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396d577f40
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port DPD exclusions corrections to GPU package
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2023-01-02 12:04:10 -05:00 |
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57790ef35f
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remove fortran sources and update README with pointer to the conversion package
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2022-12-31 16:59:25 -05:00 |
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49eb9ca5fd
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revert to using the unions. looks nicer and passes the tests.
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2022-12-29 19:10:15 -05:00 |
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6e60131f14
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Windows portability changes
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2022-12-28 20:53:53 -05:00 |
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dba3eb0cf7
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make AWPMD compatible with MSVC and c++-linalg on Windows
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2022-12-28 17:39:38 -05:00 |
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57713cf9a3
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remove redundant comments from generated C++ files. clean up with clang-format.
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2022-12-28 16:44:38 -05:00 |
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f157ba2389
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add some f2c runtime functions, remove exception, avoid name conflict with libgfortran
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2022-12-28 16:00:38 -05:00 |
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1e8b2ad5a0
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whitespace fixes
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2022-12-28 13:48:43 -05:00 |
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a894cbfbb7
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update linalg README
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2022-12-28 13:48:43 -05:00 |
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119fae3b8c
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remove unused code
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2022-12-28 13:48:43 -05:00 |
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52fb2e8156
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don't need to link to Fortran runtime with linalg anymore
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2022-12-28 13:48:36 -05:00 |
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c5a87f75d6
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convert linalg library from Fortran to C++
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2022-12-28 13:18:38 -05:00 |
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7cceabe5bd
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ILAENV function does not use IPARAM2STAGE anymore
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2022-12-28 12:17:49 -05:00 |
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6f0216af75
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ILAENV function does not use IPARAM2STAGE anymore
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2022-12-28 12:17:19 -05:00 |
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67156420d4
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avoid out-of-range read
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2022-12-28 00:19:59 -05:00 |
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50a370c4a5
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use memcpy instead of union to avoid pointer aliasing
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2022-12-27 21:39:35 -05:00 |
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9f15ad4795
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simplify by using a custom constructor
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2022-12-27 18:26:29 -05:00 |
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246b25e2ed
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silence compiler warning
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2022-12-27 17:43:39 -05:00 |
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c63f1647fb
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work around pointer aliasing issue with JIT enabled
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2022-12-27 17:43:31 -05:00 |
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efc2e96a9e
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explicitly share Lepton settings between lepton and colvars folders
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2022-12-27 17:42:59 -05:00 |
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2a3d1a1ba5
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import JIT settings to colvars library makefile
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2022-12-27 15:16:58 -05:00 |
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4f4f7be9c8
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must provide list of object for colvars lib
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2022-12-27 14:04:54 -05:00 |
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c68f754923
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remove access to non-existing option
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2022-12-27 13:59:56 -05:00 |
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faa2a9ffeb
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remove Lepton source from lib/colvars folder
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2022-12-27 13:59:34 -05:00 |
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7e984bfa2c
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update traditional make build support for shaking Lepton between LEPTON and COLVARS
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2022-12-27 11:16:09 -05:00 |
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989ec1b859
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remove lmp/LMP_ prefix from Lepton namespace and files to share it with colvars
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2022-12-27 10:57:43 -05:00 |
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7b3866d04c
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move lepton utilities to lepton_utils namespace in LEPTON package
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2022-12-24 00:08:03 -05:00 |
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132a4cbc91
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update traditional build for updated Lepton library and inclusion of asmjit
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2022-12-23 12:13:10 -05:00 |
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e59f99b440
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add support for JIT compilation
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2022-12-22 22:50:01 -05:00 |
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ca27fb3a98
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update Lepton to current master branch
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2022-12-22 22:47:45 -05:00 |
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2865929558
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update for added source
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2022-12-22 07:11:04 -05:00 |
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4cbe8b353b
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move shared functionality to utility function added to Lepton library
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2022-12-22 05:37:59 -05:00 |
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4293771ae8
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silence compiler warnings
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2022-12-21 21:53:25 -05:00 |
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e2f9d59484
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whitespace fixes
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2022-12-21 21:34:56 -05:00 |
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c44e87d87a
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avoid name conflict with COLVARS package
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2022-12-21 18:28:04 -05:00 |
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517a2e5e26
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import Lepton library with namespace and header changed to LMP_Lepton
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2022-12-21 14:18:39 -05:00 |
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e1d31a5633
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Merge branch 'develop' into pod-updates
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2022-11-30 13:47:40 -05:00 |
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9b7b45bdea
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update lib/linalg README
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2022-11-29 17:27:07 -05:00 |
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e7d72040e1
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update BLAS/LAPACK to version 3.11.0 from 22 Nov 2022
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2022-11-27 18:06:01 -05:00 |
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