|
|
78910eb0e1
|
add comment that this file needs to be updated when APIs are added
|
2022-10-28 21:13:50 -04:00 |
|
|
|
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 |
|
|
|
1d69e93330
|
make Linux behavior default for loading Python shared lib
This adds portability to platforms like FreeBSD
|
2022-10-21 15:32:55 -04:00 |
|
|
|
146fb30d9d
|
fix up a non-standard location
|
2022-10-20 20:51:19 -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 |
|
|
|
60c12540db
|
Merge branch 'develop' into fix-cmake-python-install
|
2022-10-07 17:04:29 -04:00 |
|
|
|
bc6e42a610
|
add more extensive whitespace checking for fortran and unittests
|
2022-10-04 04:11:39 -04:00 |
|
|
|
ea512ce2bb
|
update comments about which files to keep synchronized for consistency
|
2022-10-03 09:22:28 -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 |
|
|
|
a323e09822
|
Merge branch 'lammps:develop' into fortran-further-tinkering
|
2022-09-30 19:40:32 -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 |
|
|
|
1d4297e2dd
|
Implemented extract_fix, extract_variable, flush_buffers; unit test for extract_fix
|
2022-09-28 22:09:26 -05:00 |
|
|
|
3e9dca3017
|
Implement alternate and recommended way to set properties of abstract base class
See: https://github.com/lammps/lammps/security/code-scanning/476
|
2022-09-26 21:01:22 -04:00 |
|
|
|
be98b5a168
|
Merge pull request #3458 from Boogie3D/mliappy_unified
MLIAP Unified Interface
|
2022-09-26 20:33:17 -04:00 |
|
|
|
59ca352e48
|
whitespace
|
2022-09-24 15:34:41 -04:00 |
|
|
|
49a3be17cb
|
c-library functions should be always present, documented, and lowercase
|
2022-09-24 03:07:24 -04:00 |
|
|
|
5aad045686
|
Improve incompatible python interpreter warning
|
2022-09-23 16:51:20 -06:00 |
|
|
|
86d1aacf7e
|
add function to dispatch LAMMPS errors to library interfaces
|
2022-09-23 16:28:15 -04:00 |
|
|
|
ea8f08c295
|
update "make install" for cmake to correctly install LAMMPS python module.
|
2022-09-22 22:44:45 -04:00 |
|
|
|
3d7a31a59f
|
Merge branch 'lammps:develop' into mliappy_unified
|
2022-09-09 14:03:43 -06:00 |
|
|
|
e563eb41c1
|
Remove unnecessary comments
|
2022-09-06 09:08:42 -06:00 |
|
|
|
341f5cf40d
|
Ensure all subnets are proper dtype
|
2022-09-06 08:40:43 -06:00 |
|
|
|
bd7a7d4f74
|
Working MD with 2 atom types
|
2022-09-06 08:21:01 -06:00 |
|
|
|
d5ae116a89
|
Rename mliap_unifiedpy.pyx to mliap_unified_couple.pyx, fix references
|
2022-09-01 02:57:48 -06:00 |
|
|
|
a17e3e2350
|
Add init parameters to Unified LJ example
|
2022-09-01 02:43:16 -06:00 |
|
|
|
eebe07ae73
|
replace with symbolic links
|
2022-08-20 20:12:49 -04:00 |
|
|
|
d0a37644b7
|
remove redundant copies of pizza.py files
|
2022-08-20 20:12:31 -04:00 |
|
|
|
8d6b62d936
|
sync
|
2022-08-20 11:14:45 -04:00 |
|
|
|
7b9b056c98
|
make dump.py files consistent and improve python 2/3 portability
|
2022-08-18 06:34:49 -04:00 |
|
|
|
0ba0a382c3
|
Merge branch 'mliappy_unified' of github.com:Boogie3D/lammps into mliappy_unified
|
2022-08-16 02:36:23 -06:00 |
|
|
|
7a76a6ee36
|
Implement python-side unified support, add example
|
2022-08-16 02:35:31 -06:00 |
|
|
|
06285556c9
|
Move unified L-J initialization to definition
|
2022-08-16 02:34:15 -06:00 |
|
|
|
af5eacfe8c
|
Merge branch 'lammps:develop' into mliappy_unified
|
2022-08-10 21:58:37 -06:00 |
|
|
|
f1cca7d37d
|
Update __init__.py
|
2022-08-10 12:22:29 -06:00 |
|
|
|
fd2ab2a8b9
|
Update __init__.py
|
2022-08-08 12:08:46 -06:00 |
|
|
|
953d2c738b
|
Update __init__.py
|
2022-08-08 11:45:43 -06:00 |
|
|
|
2227de3231
|
Update __init__.py
|
2022-08-07 23:00:35 -06:00 |
|
|
|
2d3504ff0f
|
Locate correct dynamics library directories
in Anaconda Environments
|
2022-08-07 22:54:59 -06:00 |
|
|
|
2b126a00b1
|
update Pizza.py URLs
|
2022-07-29 19:23:23 -04:00 |
|
|
|
f966b53bd2
|
Merge branch 'lammps:develop' into mliappy_unified
|
2022-07-14 02:11:45 -06:00 |
|
|
|
ac615059a7
|
update some linewraps for 100 col limit
|
2022-06-20 18:15:02 -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 |
|
|
|
deac9f05b1
|
move the created wheel to the build folder at the end
|
2022-06-17 08:05:28 -04:00 |
|
|
|
18f9e5836b
|
support installing the built wheel into virtual environment, if active
|
2022-06-17 06:52:25 -04:00 |
|
|
|
21b3020a97
|
make the "makewheel.py" script independent from the activate_this.py script
The "activate_this.py" script only seems to be included in virtualenv,
but not venv. Now we implement its effect directly.
|
2022-06-17 00:10:06 -04:00 |
|
|
|
7a64d1358e
|
remove unused module
|
2022-06-14 10:36:11 -04:00 |
|
