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5dbe2df854
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revert change that accidentally undoes part of PRs #583 and #588
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2017-07-20 17:07:31 -04:00 |
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427ca88dd4
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cmake: error for POEMS + BODY package
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2017-07-20 15:02:41 -06:00 |
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3f83396837
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Merge pull request #588 from akohlmey/colvars-quickfix
avoid makefile failure, if LAMMPS has not been configured yet
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2017-07-20 14:45:25 -06:00 |
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59db5f6a17
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update of Fortran-DFTB interface to be compatible with fix msst
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2017-07-20 14:40:35 -06:00 |
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1749d643c7
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GPU: bring back CUDPP_OPT
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2017-07-20 14:30:52 -06:00 |
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f037f89f5f
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fix GPU + BUILD_SHARED_LIBS
X-Thanks: Robert Maynard <robert.maynard@kitware.com>
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2017-07-20 14:12:23 -06:00 |
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1b704bab18
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Merge branch 'colvars-safer-makefiles' of https://github.com/giacomofiorin/lammps into colvars-quickfix
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2017-07-20 15:59:23 -04:00 |
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c98f6140e7
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Change order of targets in Makefiles for Colvars
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2017-07-20 15:49:31 -04:00 |
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5031f5b807
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Comment out use by Colvars of Makefile.lammps from other packages
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2017-07-20 15:48:10 -04:00 |
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9d0d90c038
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README clarification from giacomo
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2017-07-20 15:25:27 -04:00 |
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66154e8a8b
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avoid makefile failure, if LAMMPS has not been configured yet
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2017-07-20 15:05:58 -04:00 |
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d2f76ae394
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Merge pull request #586 from ellio167/kim-install
Refactor lib/kim/Install.py; works with python 3 and 2.7
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2017-07-20 14:40:57 -04:00 |
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3cd597e948
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Merge pull request #585 from akohlmey/make-py-manual-cleanup
Make.py removal and manual cleanup
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2017-07-20 12:05:04 -06:00 |
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eca61226c2
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Merge pull request #583 from giacomofiorin/colvars-update-2017-07-19
Update Colvars to version 2017-07-15 and support automated builds for it
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2017-07-20 12:04:49 -06:00 |
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fac3e3daa2
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Merge pull request #581 from libAtoms/idces2quip
Modified USER-QUIP interface to pass lammps atom IDs
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2017-07-20 12:04:32 -06:00 |
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72e5f537c8
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Merge pull request #576 from akohlmey/sanitizer-changes
Collected changes for issues detected by gcc -fsanitize
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2017-07-20 12:03:40 -06:00 |
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84065dde21
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Refactor lib/kim/Install.py; works with phtyon 3 2.7
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2017-07-20 12:02:50 -05:00 |
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bdd2f3a6b2
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remove references to Make.py and USER-CUDA
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2017-07-20 12:25:42 -04:00 |
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a351977c59
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update manual links that got broken when removing and renumbering a section
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2017-07-20 12:25:42 -04:00 |
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8499e72cdc
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updates to USER-REAXC code in USER-OMP from Chris Knight. addresses issues with multiple threads in use
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2017-07-20 12:11:46 -04:00 |
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ef9fb944c7
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Detect number of processors for make
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2017-07-20 10:53:08 -04:00 |
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187a80be77
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Add forgotten decode() in Install.py
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2017-07-19 22:21:49 -04:00 |
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488609a5fd
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make FFT a selective option
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2017-07-19 18:54:15 -06:00 |
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01bcb79bdc
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cmake: clean up and updated comments
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2017-07-19 18:34:07 -06:00 |
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babba1870e
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added FFTW2 support
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2017-07-19 15:33:02 -06:00 |
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355aad9691
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restore python3 support. this now can run with python 2.7.13 and 3.5.3.
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2017-07-19 17:19:44 -04:00 |
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a99e3ef4f0
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cmake: fix typo and pkg info
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2017-07-19 15:15:59 -06:00 |
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c95db97b83
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fix PYTHON install
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2017-07-19 15:15:24 -06:00 |
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ec42a60587
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Merge pull request #584 from ellio167/kim-install
Update lib/kim/Install.py for phthon 2.7 conversion
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2017-07-19 16:21:04 -04:00 |
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ee6cac826e
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Update Colvars to version 2017-07-15 and support automated builds for it
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2017-07-19 14:24:07 -04:00 |
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f181a0bfab
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Update lib/kim/Install.py for phthon 2.7 conversion
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2017-07-19 12:54:33 -05:00 |
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52a1c54d50
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support QUIP wrapper API version query, relax hybrid restriction to allow hybrid/overlay, update docs
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2017-07-19 13:17:35 -04:00 |
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fcf9607a66
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Update USER_QUIP docs to clarify use of "special_bonds"
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2017-07-19 17:47:21 +01:00 |
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2961ba7ebb
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added MKL support
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2017-07-19 10:35:48 -06:00 |
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e2ad4fa745
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GPU: cubin not needed
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2017-07-18 19:29:40 -06:00 |
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acbc60319f
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GPU: clean up part 2
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2017-07-18 18:43:51 -06:00 |
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e6f5f77edf
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GPU: clean up
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2017-07-18 18:38:36 -06:00 |
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864fd9cd87
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remove cubin_headers hack
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2017-07-18 18:20:23 -06:00 |
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4d65c327f5
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added minimal README
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2017-07-18 16:06:29 -06:00 |
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81f342aafa
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fix variable name bug and synchronize with other ported Install.py files
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2017-07-18 18:06:18 -04:00 |
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c3d9786616
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GPU compiles
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2017-07-18 16:01:35 -06:00 |
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7ccb0d37cd
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port USER-SMD folder. make voronoi consistent with it
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2017-07-18 17:37:48 -04:00 |
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03cd4c5255
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ported lib/voronoi/Install.py to python 3.x and tested with 2.7
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2017-07-18 17:16:10 -04:00 |
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148364949e
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fix memory corruption issue in fix reax/c/species
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2017-07-18 16:11:49 -04:00 |
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17aff29fe2
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fix off-by-one bug when copying strings
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2017-07-18 15:48:31 -04:00 |
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f96b9e0dcf
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add various checks and improvements to identify incompatible uses and warn or exit with error message
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2017-07-18 15:48:18 -04:00 |
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a9eaeb4d95
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working on GPU build
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2017-07-18 13:47:03 -06:00 |
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5cbaf7ca1d
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correct commands table format issue
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2017-07-18 14:47:54 -04:00 |
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02572a4099
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add workaround that allows pair style quip to work with -DLAMMPS_BIGBIG, assuming tags are still only 32-bit signed integer
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2017-07-18 14:41:38 -04:00 |
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49b4cf9a77
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remove references to Make.py and USER-CUDA
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2017-07-18 13:24:32 -04:00 |
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