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0e2b51010c
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simplify
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2022-08-11 09:51:37 -04:00 |
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0b38cbea2d
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add get_dump_by_index() function
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2022-08-11 09:46:22 -04:00 |
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d41d5960e4
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simplify and modernize
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2022-08-11 04:07:49 -04:00 |
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f9352e6ad7
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update unit test for groups
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2022-08-11 03:56:29 -04:00 |
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2eb6ff1111
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allow const char * argument
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2022-08-11 03:45:56 -04:00 |
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91b98484ad
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modernize and simplify
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2022-08-11 03:45:36 -04:00 |
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aab62d5ed9
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add get_dump_list() function
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2022-08-11 03:14:59 -04:00 |
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c574ed51b5
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modernize and simplify
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2022-08-11 03:04:58 -04:00 |
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9bd45e70da
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simplify and modernize
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2022-08-11 03:00:37 -04:00 |
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2b16a8d1c6
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document how to update code that uses Output::find_dump()
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2022-08-11 02:19:18 -04:00 |
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e8e6beed50
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find dump is no longer used
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2022-08-11 01:52:42 -04:00 |
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76123d3347
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change hyper command to use get_dump_by_id() instead of find_dump()
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2022-08-11 01:52:27 -04:00 |
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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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e6b47b0b4d
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make test input platform independent with is_os() variable function
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2022-08-06 21:44:49 -04:00 |
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4ac74a4153
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add is_os() special function to the variable command
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2022-08-06 21:44:03 -04:00 |
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5b0a9cea99
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use ISO_C_BINDING compatible return type
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2022-08-06 20:43:04 -04:00 |
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b465d3c86f
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silence compiler warnings about unused variables
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2022-08-06 19:59:37 -04:00 |
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f92e57ba9e
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Must always enable exception handler with MSVC and also with Intel classic on windows.
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2022-08-06 19:58:44 -04:00 |
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a9aa462a60
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use alternate way to incorporate the module via "include" in the source code
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2022-08-06 18:47:31 -04:00 |
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801d59a9ac
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correct MPI detection for Fortran
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2022-08-06 18:46:56 -04:00 |
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