fa9062a87e
make Force::special_lj and Force::special_coul accessible through the library interface
2023-03-15 18:39:32 -04:00
370c701f89
whitespace
2023-01-29 13:42:36 -05:00
14e9bb0033
Replacing arbitrary LAMMPS version with TBD in core.py
2023-01-26 16:48:49 +02:00
fae750391d
Update core.py
2023-01-25 19:53:41 +02:00
27da716852
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
248b7383c7
Merge remote-tracking branch 'github/develop' into collected-small-changes
...
# Conflicts:
# src/DIPOLE/pair_lj_cut_dipole_long.h
# src/OPENMP/fix_nvt_sllod_omp.h
# src/PHONON/fix_phonon.h
# src/SPIN/pair_spin_dipole_cut.h
# src/SPIN/pair_spin_dipole_long.h
# src/STUBS/mpi.h
# src/UEF/fix_nh_uef.h
# src/fix_nvt_sllod.h
# tools/coding_standard/homepage.py
2022-10-24 15:50:50 -04:00
3c4b0a0c04
expand homepage checker tool to check a few more folders and apply updates
2022-10-24 10:58:39 -04:00
24379d009c
flag lammps.has_package() python method as new
2022-10-14 04:48:08 -04:00
0a8dfb73da
make lammps_config_has_package() accessible in Python module
2022-10-14 04:46:32 -04:00
da2f7f6fad
Forgot to put LMP_VAR_VECTOR in the documentation
2022-09-30 20:14:40 -05:00
9183c0e1c8
Removed commented-out line now that I know it works
2022-09-30 20:02:23 -05:00
756d24ff9e
Implemented vector-style variables in C, Python, and Fortran APIs; unit test and more for Fortran/extract_variable
2022-09-30 16:02:26 -05:00
a7071fea78
Wrote docs for extract_fix,extract_variable; fixed python so it knows about string variables; doc typo fixes; part of extract_variable unit test
2022-09-29 19:28:15 -05:00
86d1aacf7e
add function to dispatch LAMMPS errors to library interfaces
2022-09-23 16:28:15 -04:00
ac615059a7
update some linewraps for 100 col limit
2022-06-20 18:15:02 -04:00
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
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
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
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
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
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
...
# Conflicts:
# python/lammps/__init__.py
# python/lammps/core.py
2021-06-04 00:28:32 -04:00
232ae5e856
Fix typo in core.py
2021-06-01 17:36:45 -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
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
38eb0fa29d
Python: add context manager implementation
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
...
- remove unused imports
- avoid overlaps of variable names with keywords
- make some exception processing more explicit
2021-05-09 19:52:31 -04:00
