a193d9d429
fix several issues when using extract_global() from python exposed by tests
2021-03-25 20:34:25 -04:00
b8f02d759a
add support for extracting respa levels and timestep values
2021-03-25 20:34:25 -04:00
e0fdd2ad89
correct lammps.extract_global() method for returned arrays which are returned as list
2021-03-25 20:34:24 -04:00
3c41c12dbc
Add testcase for python/move
2021-03-24 18:58:46 -04:00
4fa5ce2dbc
Remove unnecessary import
2021-03-24 18:11:31 -04:00
b0bc0b9a2f
Use time.strptime instead of datetime.strptime
...
Embedding the Python interpreter multiple times in the same process can
cause this issue due to import caching. https://bugs.python.org/issue27400
This seems to be avoidable by using the time module instead.
2021-03-24 17:54:13 -04:00
81e8676c7e
Prepare python/move unittest
2021-03-24 17:15:07 -04:00
45191e9f7c
Refactor and add fix python/invoke tests
2021-03-24 16:33:39 -04:00
b15502ddc8
Add utils::split_lines
2021-03-24 15:53:00 -04:00
1c9c46d2c1
Add tests to cover python command
2021-03-24 15:42:38 -04:00
9d3e37b102
Add more python variable tests
2021-03-24 12:43:47 -04:00
8790ecc141
Refactor existing tests
2021-03-24 11:18:21 -04:00
23c8d8ccfb
Use HasSubstr since output order is dependent on buffering
2021-03-23 20:13:39 -04:00
359a369573
Ensure that global Py_UnbufferedStdioFlag is set when PYTHONUNBUFFERED=1
2021-03-23 19:57:45 -04:00
6b24006d43
Use Info::has_package to check for PYTHON support
2021-03-23 19:56:18 -04:00
180e816886
Simplify PythonPackage tests
2021-03-23 19:55:08 -04:00
403a7a6f84
Merge pull request #2677 from stanmoore1/kk_snap_opt
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Optimizations to Kokkos SNAP
2021-03-23 13:32:02 -04:00
e2591a90cf
Merge branch 'master' of https://github.com/lammps/lammps into kk_snap_opt
2021-03-22 11:24:46 -04:00
2bab4808b6
Improve memory coalescing in Kokkos snap force computation, pointed out by @weinbe2
2021-03-22 08:28:43 -06:00
c4e1255f3e
Merge pull request #2674 from rbberger/small_changes
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Small code changes
2021-03-19 20:05:41 -04:00
dbe41778fa
Merge branch 'small_changes' of github.com:rbberger/lammps into small_changes
2021-03-19 18:51:44 -04:00
06ee5be2ce
Fix unhandled cases in docs LAMMPS syntax highlighting
2021-03-19 18:51:21 -04:00
4269eeeef7
Optimize quadratic Kokkos SNAP, pointed out by @weinbe2
2021-03-19 17:22:40 -04:00
125ddb0c82
Merge pull request #2670 from stanmoore1/kk_debye
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Fix issues in pair_coul_debye_kokkos
2021-03-19 16:13:28 -04:00
9707771f1c
apply UTF-8 character replacement before creating tokens
2021-03-19 16:10:37 -04:00
6503a7c3ba
skip explicit temporaries
2021-03-19 15:52:27 -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
...
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
4cbf8eb2f8
Fix issues in pair_coul_debye_kokkos, pointed out by @weinbe2
2021-03-18 11:55:04 -06:00
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
