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b9bc226e39
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save style names alongside the classes when using read_data nocoeff
this fixes #2673
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2021-03-19 10:06:02 -04:00 |
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2e7e5aeac4
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make fix gcmc and fix widom compatible with USER-INTEL
this fixes #2672
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2021-03-19 10:04:28 -04:00 |
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a5563e8d04
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simplify using utils::strdup()
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2021-03-18 20:56:04 -04:00 |
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1710fb86d3
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when using INTEL_LR_THREADS from C++11 we must add the threads library
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2021-03-18 20:33:36 -04:00 |
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59c0325f08
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simplify by using utils::strdup()
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2021-03-18 20:22:08 -04:00 |
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c5ab2becd7
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fix bug in utils::expand_args()
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2021-03-18 12:25:31 -04:00 |
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5ba57fdd44
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forgot to delete this line
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2021-03-17 00:21:40 -04:00 |
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2dc0b70575
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simplify some more code by using utils::strdup()
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2021-03-17 00:10:01 -04:00 |
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a76a8eae59
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fix segfault when processing empty lines
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2021-03-16 23:41:18 -04:00 |
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42895ac6df
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Merge pull request #2654 from akohlmey/collected-small-changes
Collected small changes
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2021-03-16 19:34:54 -04:00 |
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1b5a7e2e1e
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Merge pull request #2664 from rbberger/pylammps_update
PyLammps Examples update
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2021-03-16 18:45:38 -04:00 |
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2e45c84c6a
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Merge pull request #2655 from akohlmey/collected-refactoring
Collected small code refactoring changes
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2021-03-16 18:39:30 -04:00 |
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772190efd1
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Merge pull request #2657 from rbberger/refactor_meam_reader
Refactor MEAMC potential reader
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2021-03-16 17:14:34 -04:00 |
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3eb9b21713
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Merge pull request #2658 from akohlmey/more-unittests
Update and expand unit tests
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2021-03-16 16:59:14 -04:00 |
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c5a4488c23
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Merge pull request #2663 from masterleinad/kokkos_avoid_intrinsics
Avoid intrinsics KOKKOS/npair_kokkos
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2021-03-16 16:40:13 -04:00 |
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3b9d5916c9
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add backward compatibility for recent changes to KIM commands
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2021-03-16 16:38:56 -04:00 |
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5e3ddb6986
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Use stable branch for checkout
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2021-03-16 16:36:34 -04:00 |
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45b01aba0c
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Update Jupyter notebooks
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2021-03-16 15:18:07 -04:00 |
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32a2ee6dc2
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Update mc.ipynb
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2021-03-16 14:38:26 -04:00 |
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e9e1a96335
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Update simply.ipynb
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2021-03-16 14:22:26 -04:00 |
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644b61cd1f
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Add __dir__() to Atom class
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2021-03-16 14:21:19 -04:00 |
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a8597de4be
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Add __dir__() to variable_set
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2021-03-16 14:04:24 -04:00 |
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dc435d8188
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Improve indentation
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2021-03-16 17:53:41 +00:00 |
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e81fe91c2b
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don't output null pointers as strings with fmtlib in variable info list
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2021-03-16 13:45:05 -04:00 |
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1fae21622a
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remove trailing whitespace
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2021-03-16 13:37:15 -04:00 |
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3304dfcbfe
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don't output null pointers as strings with fmtlib in variable info list
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2021-03-16 13:31:56 -04:00 |
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ac32d907c0
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Avoid intrinsics KOKKOS/npair_kokkos
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2021-03-16 17:09:37 +00:00 |
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d1b4af60a3
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disable GPU binning via CUDPP by default and describe why
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2021-03-16 11:58:47 -04:00 |
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b4633bc2b2
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Update PyLammps examples README
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2021-03-16 11:49:24 -04:00 |
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cf19197f79
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revert change causing memory corruption. we need extra space in the allocated string buffer.
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2021-03-16 10:03:22 -04:00 |
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eb90fcecb1
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simplify using utils::strdup()
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2021-03-16 09:39:45 -04:00 |
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1ef1a7d865
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simplify using std::string
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2021-03-16 09:39:28 -04:00 |
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b7759b0cdb
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use ValueTokenizer instead of sscanf() for safer parsing of custom processor grids
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2021-03-16 09:15:49 -04:00 |
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5d5fc4a04d
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simplify by using utils::strdup()
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2021-03-16 08:56:52 -04:00 |
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2f8770971c
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make use of utils::strdup() and simplify
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2021-03-16 01:17:10 -04:00 |
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3d67d1eee9
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simplify
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2021-03-16 00:50:29 -04:00 |
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c39d494ae4
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update "magic" for restart files to have more information
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2021-03-15 22:58:19 -04:00 |
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68b6296f90
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accept negative numbers for group definition by id
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2021-03-15 21:53:27 -04:00 |
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154ae86469
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fix bug
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2021-03-15 21:42:43 -04:00 |
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f2890e39ef
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update to use new intel fortran compiler name
Co-authored-by: Richard Berger <richard.berger@temple.edu>
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2021-03-15 20:53:49 -04:00 |
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f835d5e69e
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refactor utils::expand_args()
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2021-03-15 20:50:26 -04:00 |
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ece2433208
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use utils::strdup() for duplicating strings
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2021-03-15 17:55:19 -04:00 |
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0808453618
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remove dead code
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2021-03-15 17:00:27 -04:00 |
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a6a2879807
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add a few more tokenizer test cases for added use cases.
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2021-03-15 12:02:58 -04:00 |
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63110fd588
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replace use of strtok() with Tokenizer class
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2021-03-15 12:02:38 -04:00 |
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dbf7b9c24a
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simplify and get rid of strtok()
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2021-03-15 11:28:25 -04:00 |
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23e4078b4e
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use enumerator constants from base class
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2021-03-15 11:27:57 -04:00 |
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ffb86eb2ab
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fix bug
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2021-03-15 11:27:27 -04:00 |
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b13e5fa234
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simplify using std::string and utils::strdup(); get rid of strtok()
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2021-03-15 09:36:49 -04:00 |
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16387eda40
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Merge pull request #2659 from evoyiatzis/patch-2
Updating displace.mod
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2021-03-15 07:43:48 -04:00 |
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