06ee5be2ce
Fix unhandled cases in docs LAMMPS syntax highlighting
2021-03-19 18:51:21 -04:00
1f50557b38
Adopt utils::strdup in dump styles
2021-03-19 15:34:43 -04:00
a33a04a392
Remove redundant has_next() check in Tokenizer
2021-03-19 14:12:09 -04:00
5d4614b626
Correct vformat for bigint in dump_custom.cpp
2021-03-19 14:10:20 -04:00
772d270974
Merge pull request #2662 from evoyiatzis/master
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Addition of a PyLammps script to compute elastic constants using OpenKIM
2021-03-19 13:43:19 -04:00
41c2a82ccc
Merge pull request #2666 from akohlmey/collected-small-changes
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Collected small changes and fixes
2021-03-19 13:32:42 -04:00
945ecd1f1c
Update kim commands
2021-03-19 13:23:15 -04:00
154b8cb401
remove dead code
2021-03-19 11:42:09 -04:00
ca102e4920
remove dead code
2021-03-19 11:20:32 -04:00
b9bc226e39
save style names alongside the classes when using read_data nocoeff
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this fixes #2673
2021-03-19 10:06:02 -04:00
2e7e5aeac4
make fix gcmc and fix widom compatible with USER-INTEL
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this fixes #2672
2021-03-19 10:04:28 -04:00
a5563e8d04
simplify using utils::strdup()
2021-03-18 20:56:04 -04:00
1710fb86d3
when using INTEL_LR_THREADS from C++11 we must add the threads library
2021-03-18 20:33:36 -04:00
59c0325f08
simplify by using utils::strdup()
2021-03-18 20:22:08 -04:00
0dd32d2f99
Merge pull request #2671 from rbberger/python_update
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Improve LAMMPS error/exception detection in Python package
2021-03-18 19:37:24 -04:00
ff1b6deff0
Merge pull request #2668 from ellio167/trim-models-list
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Trim models list returned by "kim query ... get_available_models ..." to those installed on user's system
2021-03-18 18:32:30 -04:00
692802921d
Add SYCL output to info command
2021-03-18 14:28:47 -04:00
4c0efceb1e
Remove invalid thermo accesses
2021-03-18 14:26:52 -04:00
64ba2f4ee2
Add missing checks for C++ exceptions
2021-03-18 14:26:18 -04:00
c5ab2becd7
fix bug in utils::expand_args()
2021-03-18 12:25:31 -04:00
d5a1591cd1
simplify code
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- use Tokenizer instead of ValueTokenizer since no value conversions are needed
- don't use fmt::format() when no string formatting is needed
2021-03-18 12:12:30 -04:00
b6498c8b9b
Merge pull request #2665 from masterleinad/kokkos_sycl
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Allow compiling with SYCL
2021-03-18 11:27:42 -04:00
482aa7a66d
Reset LAMMPS_LAMBDA to KOKKOS_LAMBDA
2021-03-18 14:19:57 +00:00
199595c510
Small adjustment to log message
2021-03-17 10:54:55 -05:00
ecbb75ff3c
removing parentheses from mass dictionary
2021-03-17 12:30:02 +01:00
05d6c1e757
Update python/examples/pylammps/elastic/elastic.py
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Co-authored-by: Richard Berger <richard.berger@temple.edu >
2021-03-17 10:37:39 +01:00
611eb306be
Update python/examples/pylammps/elastic/elastic.py
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Co-authored-by: Richard Berger <richard.berger@temple.edu >
2021-03-17 10:37:24 +01:00
5ba57fdd44
forgot to delete this line
2021-03-17 00:21:40 -04:00
2dc0b70575
simplify some more code by using utils::strdup()
2021-03-17 00:10:01 -04:00
a76a8eae59
fix segfault when processing empty lines
2021-03-16 23:41:18 -04:00
a6773bad5d
remove unnecessary echo
2021-03-16 19:40:49 -05:00
42895ac6df
Merge pull request #2654 from akohlmey/collected-small-changes
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Collected small changes
2021-03-16 19:34:54 -04:00
1b5a7e2e1e
Merge pull request #2664 from rbberger/pylammps_update
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PyLammps Examples update
2021-03-16 18:45:38 -04:00
2e45c84c6a
Merge pull request #2655 from akohlmey/collected-refactoring
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Collected small code refactoring changes
2021-03-16 18:39:30 -04:00
46b86f3b1e
Define LAMMPS_DEVICE_FUNCTION
2021-03-16 22:20:47 +00:00
0e8f64251e
Correct the token to avoid missing model names
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Correct the missing & available strings to match with the rest of query
Add error message when there is no OpenKIM model installed on the system
Correct the header file inlcusion order
2021-03-16 16:23:54 -05:00
772190efd1
Merge pull request #2657 from rbberger/refactor_meam_reader
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Refactor MEAMC potential reader
2021-03-16 17:14:34 -04:00
ec5490e467
Allow compiling with SYCL
2021-03-16 21:04:51 +00:00
3eb9b21713
Merge pull request #2658 from akohlmey/more-unittests
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Update and expand unit tests
2021-03-16 16:59:14 -04:00
c5a4488c23
Merge pull request #2663 from masterleinad/kokkos_avoid_intrinsics
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Avoid intrinsics KOKKOS/npair_kokkos
2021-03-16 16:40:13 -04:00
3b9d5916c9
add backward compatibility for recent changes to KIM commands
2021-03-16 16:38:56 -04:00
5e3ddb6986
Use stable branch for checkout
2021-03-16 16:36:34 -04:00
c81610a3e8
Check for installed OpenKIM models to be returned by kim query command
2021-03-16 14:39:24 -05:00
45b01aba0c
Update Jupyter notebooks
2021-03-16 15:18:07 -04:00
32a2ee6dc2
Update mc.ipynb
2021-03-16 14:38:26 -04:00
e9e1a96335
Update simply.ipynb
2021-03-16 14:22:26 -04:00
644b61cd1f
Add __dir__() to Atom class
2021-03-16 14:21:19 -04:00
a8597de4be
Add __dir__() to variable_set
2021-03-16 14:04:24 -04:00
dc435d8188
Improve indentation
2021-03-16 17:53:41 +00:00
e81fe91c2b
don't output null pointers as strings with fmtlib in variable info list
2021-03-16 13:45:05 -04:00
