72542c1619
python: numpy wrapper returns None in error cases
...
lammps.numpy wrapper functions will now return None in error cases instead of
throwing exception with NULL pointer access errors. If nelem or dimension is zero
it will return an empty numpy array with the correct shape.
2025-01-30 16:00:01 -07:00
6214182fd0
remove unused imports, reformat
2024-09-06 21:06:01 -04:00
79dc5ee130
Merge branch 'python-lint' into collected-small-changes
2024-09-05 04:04:52 -04:00
274f86b142
Merge branch 'develop' into python-lint
2024-09-05 04:03:06 -04:00
29cd430da6
no longer need the warnings module since the deprecated functions were removed
2024-09-04 23:09:10 -04:00
9d9e591b54
first try at implementing lammps_extract_atom_size()
2024-08-30 22:50:42 -04:00
3321477c7f
misc doc fixes to python section
2024-08-13 16:30:33 -06:00
d16d3ee02b
replace wildcard imports with explicit ones
2024-04-18 00:21:53 -04:00
2dd9560439
add notes to python versions of lammps_extract_fix() that for global data one can only retrieve scalars
2024-03-19 22:39:05 -04:00
949f93b588
clarify the documentation for the extract_atom numpy wrapper
2023-08-23 20:02:23 -04:00
b093f1aac1
move versionadded tags to the top, replace some missed TBD with version info
2023-06-08 13:11:19 -04:00
07566abc8f
Replacing arbitrary LAMMPS version with TBD in numpy_wrapper.py
2023-01-26 16:50:05 +02:00
d5121bf2ee
Update numpy_wrapper.py
2023-01-25 19:50:31 +02:00
3c4b0a0c04
expand homepage checker tool to check a few more folders and apply updates
2022-10-24 10:58:39 -04:00
ffc5b12c5f
correct handling data of local computes which always needs to check rows and cols
2022-06-20 18:10:57 -04:00
2627e404b0
Add csforce field to numpy_wrapper detection
2022-02-03 15:14:22 -05:00
f5f49078ee
Add more atom fields in numpy_wrapper and correct csforce size
2021-09-10 15:40:49 -04:00
7bb863a46c
Return None in case of null pointer
2021-09-10 14:55:17 -04:00
e10d89d8c4
Add omega field to numpy_wrapper detection
2021-09-10 14:55:17 -04:00
a4ffffad33
update some version strings for library and python APIs
2021-07-26 23:10:24 -04:00
458253b452
add python interface with optional numpy support for lammps_gather_bonds()
...
unit tests are included
2021-07-26 22:40:21 -04:00
c8cc5ecb9f
implement setting per-atom virial from numpy array (thanks to stackoverflow)
2021-07-22 22:50:05 -04:00
a078d1ba53
check energy and virial per atom arrays for correct size
2021-07-22 22:49:16 -04:00
bf8bde5b03
implement numpy wrapper for setting per-atom energy. virial not yet implemented
2021-07-22 16:59:04 -04:00
324ae3181b
python interface for per-atom data for fix external
2021-07-22 15:27:51 -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
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
51200de45d
Use correct shape for 1d numpy arrays
2021-05-07 12:51:49 -04:00
85a5698c1b
add find method to neighbor list wrapper classes
2021-04-02 21:41:08 -04:00
fff1c0c9a7
rename numpy.py to numpy_wrapper.py to avoid lookup conflicts with python2.7
2021-02-09 20:56:33 -05:00
