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c1b664b4be
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improve error message and update unit tests accordingly
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2022-08-17 13:25:47 -04:00 |
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c8f379dbab
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whitespace
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2022-08-17 13:18:55 -04:00 |
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763fff27ec
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Merge branch 'distributed-grids' of github.com:lammps/lammps into distributed-grids
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2022-08-17 13:18:17 -04:00 |
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22a9bfebe5
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reimplement utils::gridid_parse() function and update related code
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2022-08-17 13:18:12 -04:00 |
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eeb9209af8
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bug fix
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2022-08-17 10:55:28 -06:00 |
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e2f2663df2
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more changes from GridComm to Grid3d in packages
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2022-08-17 10:08:34 -06:00 |
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a6a37021a9
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Merge branch 'distributed-grids' of github.com:lammps/lammps into distributed-grids
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2022-08-17 08:52:13 -06:00 |
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f8d119b073
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change GridComm to Grid3d in DIELECTRIC package
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2022-08-17 08:51:57 -06:00 |
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7a0636ca0c
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whitespace fixes
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2022-08-17 10:15:30 -04:00 |
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9109677eb3
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tweak to doc page
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2022-08-16 17:17:15 -06:00 |
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5e935519bf
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finished first draft of doc pages
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2022-08-16 15:42:48 -06:00 |
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206ab141c9
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more doc info for per-grid commands
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2022-08-16 11:33:55 -06:00 |
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e6e9e1b59c
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initial doc pages
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2022-08-15 17:29:11 -06:00 |
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ce4ca06035
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support for density, mass, temperature values
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2022-08-15 16:02:46 -06:00 |
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9750c72822
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output of fix ave/grid
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2022-08-12 10:50:19 -06:00 |
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8b637b5b70
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error check for particle mapping to grid
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2022-08-11 13:51:42 -06:00 |
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58800b5191
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enable relancing to work with distributed grids
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2022-08-11 13:28:50 -06:00 |
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0e1463fdaa
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change AMOEBA grids to Grid3d from GridComm
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2022-08-11 10:32:09 -06:00 |
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faa225d658
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Merge branch 'develop' into distributed-grids
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2022-08-11 09:44:43 -06:00 |
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208caacb89
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Merge pull request #3390 from hammondkd/fortran2_updates
Fixed a bug (xz and yz reversed) in LAMMPS.F90 and changed mpif90 to …
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2022-08-10 20:49:17 -04:00 |
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b565d10a3d
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Merge pull request #3388 from chemshift/mliap-bug-3204
Mliap bug 3204
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2022-08-10 19:33:59 -04:00 |
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c9c3f68bdf
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Merge pull request #3387 from akohlmey/collected-small-changes
Collected small changes and bug fixes
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2022-08-10 18:34:52 -04:00 |
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f1cca7d37d
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Update __init__.py
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2022-08-10 12:22:29 -06:00 |
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15261aaa71
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Fixed a bug (xz and yz reversed) in LAMMPS.F90 and changed mpif90 to mpifort in README for files in examples/COUPLE/fortran2
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2022-08-10 11:11:27 -05:00 |
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e592f0f139
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clarify the function of -nonbuf a bit more
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2022-08-10 07:03:57 -04:00 |
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631f33feb5
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remove redundant calls
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2022-08-10 06:57:59 -04:00 |
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3a4a0078cd
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whitespace
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2022-08-09 16:51:48 -04:00 |
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6eb51a68d9
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move dump command after reset_timestep to avoid crash
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2022-08-09 16:51:48 -04:00 |
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c8b6b052fc
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port sorting by time to python 3 while retaining compatibility with 2.7
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2022-08-09 16:51:48 -04:00 |
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111caac960
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remove references to Numeric module. we only support numpy.
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2022-08-09 16:11:09 -04:00 |
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5c589dbe20
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add -nonbuf / -nb command line flag to disable buffering for screen and logfile
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2022-08-09 15:52:47 -04:00 |
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ba7507c9e5
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small tweaks
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2022-08-09 14:47:58 -04:00 |
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247a2b12b3
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use utils::inumeric() instead of atoi() (not for parsing environment variables yet)
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2022-08-09 14:30:44 -04:00 |
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3178f05bbf
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Merge branch 'develop' into collected-small-changes
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2022-08-09 14:25:53 -04:00 |
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ee89ef6084
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Merge pull request #3389 from cjknight/polaris_updates
one more env var for local mpi rank
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2022-08-09 14:19:10 -04:00 |
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d5170a1703
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one more env var for local rank
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2022-08-09 17:35:22 +00:00 |
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7e0cad7d9e
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import fix from upstream
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2022-08-08 15:40:19 -04:00 |
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f7b0cb3bd4
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AMOEBA induce bugfixes
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2022-08-08 15:31:45 -04:00 |
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92dc854ed4
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workaround for IBM's XLClang compiler
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2022-08-08 15:27:52 -04:00 |
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fb2dd26d45
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Merge pull request #3383 from hammondkd/doc-fixes
Documentation fixes
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2022-08-08 14:51:38 -04:00 |
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94403eaf76
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Merge branch 'mliap-bug-3204' of https://github.com/chemshift/lammps into mliap-bug-3204
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2022-08-08 12:09:07 -06:00 |
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fd2ab2a8b9
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Update __init__.py
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2022-08-08 12:08:46 -06:00 |
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5962dde035
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Merge branch 'lammps:develop' into mliap-bug-3204
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2022-08-08 11:47:16 -06:00 |
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953d2c738b
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Update __init__.py
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2022-08-08 11:45:43 -06:00 |
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da8135c875
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Merge pull request #3384 from akohlmey/collected-small-changes
Collected small changes and fixes
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2022-08-08 11:11:49 -04:00 |
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2227de3231
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Update __init__.py
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2022-08-07 23:00:35 -06:00 |
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2d3504ff0f
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Locate correct dynamics library directories
in Anaconda Environments
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2022-08-07 22:54:59 -06:00 |
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3ca8df388d
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fix a couple of typos
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2022-08-06 23:01:35 -04:00 |
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42594bbbb7
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Convert path to test inputs folder to native syntax on windows to make tests with file copying portable.
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2022-08-06 22:46:52 -04:00 |
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0f68aa80fe
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fix typo
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2022-08-06 21:44:56 -04:00 |
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