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cf359dede2
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Merge pull request #2139 from akohlmey/fetch-potentials
Add feature to transparently download external potential files when packages are enabled
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2020-06-12 06:28:42 -04:00 |
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77a38c2a0a
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remove (unsupported) reference to AMD Ryzen
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2020-06-11 17:03:20 -04:00 |
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64a4e5e21a
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make kokkos configuration keywords in traditional build case insensitive
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2020-06-10 15:53:09 -04:00 |
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6891fa2610
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update a few URLs to use https: instead of http:
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2020-06-10 12:34:09 -04:00 |
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9bf47cd9f3
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make KOKKOS library compilation compatible with mode=shared
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2020-06-05 13:58:11 -04:00 |
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3b77546eb9
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Merge pull request #2069 from junghans/latte_v1.2.2
latte: bump to v1.2.2
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2020-05-07 14:27:19 -04:00 |
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69a6a8e064
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pull in kokkos-3.1.01
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2020-05-07 10:22:42 -06:00 |
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fe62e1dbc9
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latte: bump to v1.2.2
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2020-05-05 10:51:11 -06:00 |
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fdb4ba51da
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add patch to VORONOI package external build so it will compile with BSD make
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2020-05-03 04:04:02 -04:00 |
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e8d4cc424e
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use different header for alloca(3) on *BSD
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2020-05-03 01:10:04 -04:00 |
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74e8505a1f
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Merge branch 'master' into collected-small-changes
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2020-04-27 16:57:47 -04:00 |
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121b40ebaa
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Merge pull request #2026 from ndtrung81/ellipsoid-gpu-special-bonds
Fixed bugs with special bonds for ellipsoid gpu pair styles
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2020-04-27 16:15:58 -04:00 |
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0a9bed0ca6
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Merge branch 'cmake_clean_up_plumed' of github.com:junghans/lammps into collected-small-changes
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2020-04-27 16:07:52 -04:00 |
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437967bfd8
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adding the standard header to prevent ‘NULL’ was not declared error
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2020-04-27 12:49:03 -05:00 |
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f1aaad2b13
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remove trailing whitespace
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2020-04-27 09:54:05 -04:00 |
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d53e468ce0
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do not mix c++ style and c-style comments
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2020-04-26 22:50:24 -04:00 |
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0b6e5be379
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cosmetic edit to trigger new CI test runs
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2020-04-26 00:25:07 -04:00 |
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7fd50045fe
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USER-PLUMED: remove unused defines
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2020-04-25 10:16:58 -06:00 |
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1295a9ef46
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Fixed bugs with special bonds for ellipsoid gpu pair styles
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2020-04-25 10:28:18 -05:00 |
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ba8d043c7e
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Update Kokkos library in LAMMPS to v3.1
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2020-04-16 09:06:08 -06:00 |
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be1f307384
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Add defines to build Lepton with MSVC and traditional make
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2020-04-14 16:57:04 -04:00 |
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209a3fde71
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use MY_PI everywhere, not M_PI.
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2020-04-13 12:02:53 -04:00 |
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5d2ec73c5d
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re-enable cross-compilation with mingw64
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2020-04-13 11:22:19 -04:00 |
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0608002451
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Remove trailing whitespace
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2020-04-10 15:10:41 -04:00 |
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438ee4d75b
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Merge remote-tracking branch 'origin/master' into gpu_hip
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2020-04-08 13:49:41 -04:00 |
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72200a9958
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Fix MPI environment variable issue in Makefile.kokkos
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2020-04-01 08:57:18 -06:00 |
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19a52dc506
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Update lib/gpu/.gitignore
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2020-03-30 17:36:22 -04:00 |
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373b57cfdc
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Change 'echo -e' to 'printf' for greater compatibility
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2020-03-30 17:36:00 -04:00 |
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4f6dd381c3
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Merge branch 'master' into gpu_hip
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2020-03-30 17:15:55 -04:00 |
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50935b5cbc
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Fix typos
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2020-03-25 14:23:45 -06:00 |
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60864e38d1
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Update Kokkos library in LAMMPS to v3.0
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2020-03-25 14:08:39 -06:00 |
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7f53cbc1a0
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fix grammar issue
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2020-03-17 20:33:37 -04:00 |
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e000c46c8c
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correct spelling
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2020-03-17 20:29:18 -04:00 |
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649a8cc01a
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Fix typo
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2020-03-14 13:57:48 +09:00 |
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8af9d40392
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Update DOI resolver
https://www.doi.org/doi_handbook/2_Numbering.html#htmlencoding
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2020-03-12 16:53:24 +09:00 |
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1fb54c307c
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Merge pull request #1918 from akohlmey/collected-small-fixes
Collected small fixes for the next patch
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2020-03-05 15:16:50 -05:00 |
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5a3a5d86d4
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reduce compiler warnings and avoid clash with KOKKOS
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2020-03-05 14:27:33 -05:00 |
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fb3a8f5bb1
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Merge pull request #1909 from giacomofiorin/colvars-update
Update Colvars to version 2020-02-27
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2020-03-05 10:18:01 -05:00 |
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8765b14377
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add EPYC to KOKKOS_ARCH_LIST
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2020-03-01 13:45:06 +08:00 |
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7be004512f
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Update Colvars to version 2020-02-27
This update contains several small new features or usability improvements.
Descriptions and authorship information can be accessed from the pull
requests listed below.
Allow setting sigma parameter directly for metadynamics
https://github.com/Colvars/colvars/pull/325
Remove default values for lowerWall and upperWall legacy keywords
https://github.com/Colvars/colvars/pull/324
biasActualColvar option to bypass extended-Lagragian for a bias
https://github.com/Colvars/colvars/pull/321
Flexible restart-reading
https://github.com/Colvars/colvars/pull/320
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2020-02-27 19:55:31 -05:00 |
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0db0d5408a
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update instructions for in qmmm README to cover both build systems and include more details
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2020-02-20 16:59:06 +01:00 |
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8a52e5dbe7
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fix logic error in generic Install.py script when a Makefile.lammps is missing
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2020-02-19 18:10:32 +01:00 |
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cc3a7c37cb
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more lib compilation updates
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2020-02-18 11:16:08 +01:00 |
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36458a95b7
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Updated
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2020-02-18 10:59:51 +01:00 |
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387a283157
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more lib compilation updates
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2020-02-18 10:55:13 +01:00 |
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82b57bd3b8
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Upfated Makefile.foo inside lib/qmmm
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2020-02-18 10:47:04 +01:00 |
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4cacc4701d
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update plumed support to include version 2.6.0. Fix bug in API check
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2020-02-13 16:03:58 +01:00 |
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d024b3d340
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Add shared memory optimization
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2020-02-12 01:35:44 +03:00 |
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33fc22b752
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Fix echo in Makefile
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2020-02-03 01:55:20 +03:00 |
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9e8806bd22
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Addition to lib/gpu/README for HIP
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2020-01-31 21:26:52 +03:00 |
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