9a740a4a60
add lammps_kokos_finalize() support to various LAMMPS wrappers and document
2021-06-27 17:07:42 -04:00
067fd48b57
Merge remote-tracking branch 'github/master' into collected-small-changes
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# Conflicts:
# python/lammps/__init__.py
# python/lammps/core.py
2021-06-04 00:28:32 -04:00
a1194e89d5
Remove unused sys.path
2021-06-02 13:17:08 -04:00
249a2a6783
Sync copies of pizza
2021-06-02 13:09:52 -04:00
3f1bbf7c71
Add support for building wheels with pip
2021-06-02 11:46:48 -04:00
41d289e2b0
Keep Python 2 code path
2021-06-02 11:18:00 -04:00
5fe890679c
Remove pypar and non-functional commented code
2021-06-02 11:07:18 -04:00
0aaad39233
Remove MPI comments in gui.py
2021-06-01 18:10:47 -04:00
400b55e6d5
Remove mentions of Pypar
2021-06-01 17:51:06 -04:00
232ae5e856
Fix typo in core.py
2021-06-01 17:36:45 -04:00
6c86abc3b3
Use default matplotlib engine and use pause for animation
2021-06-01 16:59:00 -04:00
313389c0ad
Correct title in gnuplot graph
2021-06-01 16:57:37 -04:00
62675e6e2b
Minor fixes in pizza tools
2021-06-01 16:57:19 -04:00
0d0c0ab136
Move import to get_ctypes_int() function
2021-06-01 15:31:00 -04:00
20ffacaf70
Add exception type
2021-06-01 15:30:28 -04:00
fde2295685
add comments to suppress useless warnings from LGTM
2021-05-31 12:01:50 -04:00
2e6a0112d3
update URLs in some more files
2021-05-24 16:19:37 -04:00
63ecb77303
fix some more URLs
2021-05-24 15:38:27 -04:00
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
0ee7bc6e01
Update remaining variable names after refactor
2021-05-12 13:57:51 -04:00
228711f59b
add GPU device query functions to library interface and its wrappers
2021-05-11 14:59:49 -04:00
ecc9658cca
Add context manager code to PyLammps
2021-05-10 19:19:26 -04:00
38eb0fa29d
Python: add context manager implementation
2021-05-10 18:42:27 -04:00
feb0a49f2f
Python: Make NeighList a subclass of object
2021-05-10 18:42:27 -04:00
de3a49ac4f
silence codeql warnings
2021-05-10 03:48:55 -04:00
54b7baea7b
more codeql recommendations
2021-05-09 20:25:20 -04:00
92fe1373a5
fix bug
2021-05-09 20:24:22 -04:00
69a92a3e00
apply some codeql recommendations
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- remove unused imports
- avoid overlaps of variable names with keywords
- make some exception processing more explicit
2021-05-09 19:52:31 -04:00
c1891dca82
explicitly set vstring to None in case of exceptions
2021-05-09 05:58:20 -04:00
51200de45d
Use correct shape for 1d numpy arrays
2021-05-07 12:51:49 -04:00
bddc6d5820
make installation procedure consistent with install.py
2021-04-13 09:58:19 -04:00
c324d754a0
when installing the LAMMPS python package create a valid version id
2021-04-12 10:51:44 -04:00
38d5798223
must not look for package metadata when using python module from source tree
2021-04-11 21:36:18 -04:00
17355f967a
address spelling and manual processing issues
2021-04-03 11:11:18 -04:00
50b789cc36
Merge branch 'master' into neighlist-interface-updates
2021-04-03 10:18:28 -04:00
85a5698c1b
add find method to neighbor list wrapper classes
2021-04-02 21:41:08 -04:00
51212e62d9
correct/update docs and parameter names for finding neighbor lists
2021-04-02 19:55:53 -04:00
e613da98d6
Merge pull request #2650 from akohlmey/plugin-loader
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New PLUGIN package with a LAMMPS plugin loader command
2021-04-02 15:08:44 -04:00
c9652f3aa6
update documentation for the extract_global() method of the lammps.lammps class
2021-04-01 09:31:54 -04:00
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
b0bc0b9a2f
Use time.strptime instead of datetime.strptime
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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
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
945ecd1f1c
Update kim commands
2021-03-19 13:23:15 -04:00
64ba2f4ee2
Add missing checks for C++ exceptions
2021-03-18 14:26:18 -04:00
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
28e986c266
add python module support for plugins
2021-03-16 23:25:46 -04:00
