1aaa9ca4ae
Added documentation for verbose option
2022-05-24 12:02:34 +02:00
b66702c285
Added verbose class option + removed empty output lines
2022-05-24 11:37:44 +02:00
baa48946e5
add comment to please CodeQL
2022-05-18 00:56:10 -04:00
168d3bdd3c
Correctly handle the case that the YAML python module is not installed
2022-05-14 10:15:40 -04:00
8ce2ce8fd4
remove unused import
2022-04-09 04:02:01 -04:00
8cdce34b27
Merge branch 'develop' into dump-style-yaml
2022-04-08 18:42:28 -04:00
fc24cf15ce
Merge pull request #3197 from akohlmey/custom-thermo-headers
...
add support for custom header keywords with thermo output and dump styles
2022-04-08 17:29:35 -04:00
3970942028
add test for yaml dump style
2022-04-07 02:44:17 -04:00
0e8e1171c6
add unit test for yaml style thermo output and updated logfile class
2022-04-07 02:07:05 -04:00
59fa0be35f
update for recent changes in thermo output
2022-04-07 02:06:55 -04:00
98b908387f
add unit test for yaml style thermo output and updated logfile class
2022-04-07 02:05:47 -04:00
601bdadf44
update for recent changes in thermo output
2022-04-07 02:05:05 -04:00
2e539918c1
slight change in __init__.py to fix *.a bug
2022-03-21 22:55:28 -07:00
862e4ba67a
Added different pytorch modules that allow different handling of element types and proposal for __init__.py bug fix
2022-03-21 22:45:28 -07:00
4eedfeb774
detect if LAMMPS library initialization failed and raise an exception
2022-02-12 22:43:18 -05:00
0ff3ee0227
Add and use lammps_flush_buffers() in Python interface
2022-02-04 10:42:22 -05:00
22efbaf977
Output Capture has to replace FD 1 to work properly in Jupyter
2022-02-03 16:24:43 -05:00
050ce421e9
PyLammps: alternative OutputCapture using tempfiles
2022-02-03 16:24:43 -05:00
36c1db820f
Add command styles to PyLammps auto-completion
2022-02-03 15:44:55 -05:00
41da32d7de
Use modernized LAMMPS Python interface instead of output parsing for Atom properties
2022-02-03 15:44:55 -05:00
2627e404b0
Add csforce field to numpy_wrapper detection
2022-02-03 15:14:22 -05:00
923b0cfc46
allow to override the LAMMPS dll location on windows
...
this is to work around the situation that windows
has no equivalent to LD_LIBRARY_PATH (short of augmenting %PATH%,
which is tricky for CMake before 3.20)
2022-01-30 05:13:17 -05:00
c85cdb2732
always fall back to using the .so extension if available in the LAMMPS module folder
2022-01-19 10:11:16 -05:00
008013ddfb
Explicitly check for None
2021-10-26 15:19:46 -04:00
fe9dfc6095
follow Python style guidelines
2021-10-26 14:17:31 -04:00
3044923cbf
less ambiguous tests for arguments being not None
2021-10-26 12:12:21 -04:00
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
d09851e695
Improve MPI support in PyLammps
2021-09-09 21:47:08 -04:00
4eeb90d135
fix PyLammps parser issue with parsing info command output
2021-09-09 21:12:28 -04:00
f3a03d6a84
Catch ValueError instead of base exception
2021-08-06 10:21:40 -04:00
3ff096e517
Merge pull request #2848 from akohlmey/collected-small-changes
...
Collected small changes for the next patch release
2021-07-27 14:24:12 -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
fd3be6176d
remove dead code
2021-07-23 08:36:23 -04:00
ff7f2e78a1
Merge branch 'master' into fix-external-python-support
2021-07-22 23:09:54 -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
f251bc544f
support setting global virial for fix external from python
2021-07-17 07:38:53 -04:00
fa654f2270
add support for set_vector for fix external in c-library, python and unittest
2021-07-16 23:41:25 -04:00
5912d0a1c2
add support for setting global energy for fix external to python module
2021-07-16 17:43:44 -04:00
f3dc13c9dd
expand library interface for fix external functionality
2021-07-16 17:29:15 -04:00
6d292b1bf2
small tweaks
2021-07-16 14:51:27 -04:00
34fa0da60e
Merge branch 'master' into package-reorganization-step1
...
# Conflicts:
# doc/src/Packages_details.rst
2021-07-02 13:24:49 -04:00
878795e64a
bulk rename of remaining USER- packages
2021-06-29 20:12:59 -04:00
1dc25b0e10
rename USER-OMP to OPENMP
2021-06-29 17:48:22 -04:00
eda2cd965e
rename MLIAP package to ML-IAP
2021-06-29 10:44:32 -04:00
