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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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8c57989042
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Merge fix
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2022-08-10 11:05:33 -05:00 |
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6c49937ad7
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Re-ordered type-bound procedures to correspond with the order in library.h
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2022-08-10 11:03:49 -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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f442fc8540
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Added reset_box, memory_usage, get_mpi_comm, extract_setting and associated documentation
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2022-08-10 00:55:17 -05:00 |
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7125682375
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Added get_thermo and extract_box; added get_natoms to documentation; added a "TODO" for all other functions to implement
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2022-08-09 21:18:33 -05:00 |
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3f54d8eca5
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more info on how to build LATTE
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2022-08-09 16:42:56 -06:00 |
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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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6873ebb17a
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LAMMPS code clinic 2022 project 2: Replacing find_compute with get_compute_by_id where possible.
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2022-08-09 14:01:49 -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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7a3d43b6a7
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de-doc multiple label maps
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2022-08-09 12:01:47 -04:00 |
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eb4ce25f03
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finish rolling back multiple maps feature
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2022-08-09 11:32:29 -04:00 |
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d0ac9426e5
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added proper neighbor list cutoff support and segment-segment flag to pair_styles
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2022-08-09 14:08:55 +02:00 |
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363b80f85c
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begin unfeaturing multiple label maps feature
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2022-08-09 01:01:31 -04:00 |
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8c8084a027
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also remove error list from header file!
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2022-08-08 23:23:08 -04:00 |
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4703431768
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fix merge commit take3
and actually test it
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2022-08-08 23:18:54 -04:00 |
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c005a3d30d
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fix merge take2
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2022-08-08 17:58:58 -04:00 |
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8ac7aac620
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fix merge commit
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2022-08-08 17:40:28 -04:00 |
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899fa8166a
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Initial modifications LAMMPS code clinic 2022
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2022-08-08 17:31:42 -04:00 |
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f9717049b1
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Merge branch 'develop' into type-labels
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2022-08-08 17:16:50 -04:00 |
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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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baf3e614fb
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Add comments for tip4p GPU kernels
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2022-08-07 22:26:11 +03:00 |
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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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