f2ba00ea9c
update label in graph
2020-10-05 21:50:54 -04:00
549e4df506
Merge branch 'progguide-richard' into progguide-axel
2020-10-05 21:04:29 -04:00
80a054471d
Merge branch 'progguide-updates' into progguide-richard
2020-10-05 19:31:03 -04:00
5244f49234
Fix broken page
2020-10-05 18:04:30 -04:00
caf434811a
Add example to Python_config.rst
2020-10-05 17:54:48 -04:00
b8c66b099d
Fix typo
2020-10-05 17:42:43 -04:00
93ed9b4266
Add PyLammps parts
2020-10-05 17:34:50 -04:00
22cca93603
Add tests for neighbor list API
2020-10-05 17:34:08 -04:00
02b10380bc
Create ctypes only neighbor list API variant
...
This moves the lammps.get_neighlist() method to lammps.numpy.get_neighlist().
lammps.get_neighlist() now returns a NeighList object, while the NumPy variants
returns a NumPyNeighList object. The main difference between the two is that while
the ctypes variant returns neighlist elements as
atom idx (int), numneighs (int), neighbors (POINTER(c_int))
the NumPy variant returns
atom idx (int), neighbors (numpy.array)
2020-10-05 16:21:37 -04:00
68147306e7
Add Python_neighbor.rst
2020-10-05 16:15:40 -04:00
c06348c507
Update Python docs
2020-10-05 15:07:57 -04:00
8f808a5e6e
Update Python_usage.rst and Python_module.rst
2020-10-05 14:06:09 -04:00
ed17eabe17
Add missing code highlights
2020-10-05 14:04:44 -04:00
884295eb5f
Add example showing Python exception handling
2020-10-05 14:04:14 -04:00
6672568fca
Change links
2020-10-05 14:03:50 -04:00
4f1ed775e9
Add missing docstrings
2020-10-05 14:03:19 -04:00
fb1bd3e962
Correct links
2020-10-02 18:01:52 -04:00
d91d8de76d
Refactor LammpsNumpyWrapper to numpy_wrapper
...
LammpsNumpyWrapper was a class that was defined inside of the
lammps.numpy property when it was first accessed. This made it hard
to document the methods of this class.
This commit extracts this utility class into the lammps module and
renames it to 'numpy_wrapper'.
2020-10-02 17:28:25 -04:00
0089a35d95
Remove dead code
2020-10-02 17:27:08 -04:00
7355977819
Add missing exception handling for functions that could cause errors
2020-10-02 17:26:14 -04:00
d9cbb354d2
Move lammps exception code into its own property
2020-10-02 17:22:01 -04:00
0475397229
Update Python_usage.rst
2020-10-02 17:19:51 -04:00
60891fe6f9
Add Python_config.rst
2020-10-02 17:19:04 -04:00
b57c8f6b77
Add tests for LAMMPS exceptions in Python
2020-10-02 16:53:41 -04:00
52c6353f86
Fix typo
2020-10-02 15:09:29 -04:00
1f417f8eb4
mention Fortran interface in examples/COUPLE/fortran2 now that it is up-to-date again
2020-10-02 00:28:13 -04:00
c5fc3f2c78
Update Python_usage.rst
2020-10-01 18:01:07 -04:00
533c453a08
Update Python docs
2020-10-01 15:00:08 -04:00
9dc42262ec
one more edit
2020-10-01 11:34:27 -06:00
343b24dd5e
more edits to C library chapter
2020-10-01 10:50:33 -06:00
9efcaf2d61
update documentation for Windows installer
2020-10-01 00:57:53 -04:00
fb33a71720
look for liblammps.dll in windows binary dir only if that directory exists
2020-10-01 00:34:03 -04:00
507c2cb2a8
Update and reorganize Python docs
2020-09-30 22:20:01 -04:00
a79a7b2704
fix typo reported on lammps-users
2020-09-30 21:24:55 -04:00
77fb2ee311
add list of documented functions at the top of the C-Library doc pages
2020-09-30 21:16:48 -04:00
dc13a61b40
fix spelling
2020-09-30 20:00:53 -04:00
a9b27caf17
Merge branch 'master' into progguide-axel
2020-09-30 19:57:20 -04:00
38d954e038
Update the text to mention returning the handle instead of passing it as an argument.
2020-09-30 19:54:07 -04:00
0d9a2808b4
Merge branch 'progguide-updates' of github.com:lammps/lammps into progguide-axel
2020-09-30 19:50:00 -04:00
6928e79883
Merge pull request #2395 from rbberger/collected-small-fixes
...
Fixes issues found via Static Code Analysis and from bug reports
2020-09-30 19:23:52 -04:00
4b71e1cbda
initial library doc page edits
2020-09-30 15:37:11 -06:00
cbc529881c
support hybrid atom styles in in fix propel/self
2020-09-30 14:07:46 -04:00
23279836c9
Invalidate pointer after deallocation
2020-09-30 09:10:40 -04:00
d84300a3ac
do not fail when looking for gzip or ffmpeg executables when cross compiling to windows
2020-09-30 00:05:15 -04:00
555fba1e4b
add special case for windows installer package where the .dll file is in the bin folder
2020-09-29 18:46:32 -04:00
e4cfb91169
discuss that USER-MESONT package potentials are not bundled and provide URL
2020-09-29 16:57:19 -04:00
0ed935ab76
silence compiler warning on windows
2020-09-29 11:19:12 -04:00
54c4b95c4d
small format tweak
2020-09-28 14:09:03 -04:00
e0e4e516fc
Merge pull request #2396 from akohlmey/openmp-compat-auto
...
Autodetect OpenMP compatibility setting for known compiler signatures
2020-09-28 13:14:13 -04:00
25bda86ad0
fix typo
2020-09-28 12:52:32 -04:00
