f6a7cbd2e8
fix typo
2020-10-04 11:31:15 -04:00
2f67f299e5
correct error messages and make use of utils and fmtlib
2020-10-04 11:26:22 -04:00
ecb5078ba7
add signal handler to smoothly interrupt ongoing runs. non-windows only.
2020-10-04 11:25:37 -04:00
f1ed6a9782
change word break characters to make direct variable expansion completion work
2020-10-04 11:25:05 -04:00
9353004e3e
add APIs to determine of LAMMPS is running and to interrupt a run cleanly
2020-10-04 11:23:49 -04:00
2eb07f7427
add expansions of IDs and references to IDs
2020-10-04 06:02:14 -04:00
9dfb715296
add support for variable names to id introspection in library interface
2020-10-04 06:01:26 -04:00
b1cc9949e4
include added introspection into docs
2020-10-03 23:38:22 -04:00
1988e4c24c
add introspection for various kinds of IDs
2020-10-03 23:38:02 -04:00
c08089c1a7
add missing pkg-config file for readline
2020-10-03 22:35:58 -04:00
4520eef1b0
include readline support to be ready for LAMMPS-Shell
2020-10-03 22:05:52 -04:00
7f3db6f8e3
improve wording
2020-10-03 22:04:54 -04:00
c5514c0a36
windows portability fix
2020-10-03 22:02:13 -04:00
4e8feff52c
add support for building the LAMMPS shell in CMake
2020-10-03 22:01:57 -04:00
acf53ff55e
add a few more context aware matcher functions
2020-10-03 12:26:40 -04:00
a2f7aae6db
add API to query group names
2020-10-03 12:26:17 -04:00
01c85a3032
correct embedded docs
2020-10-03 12:25:56 -04:00
b231fa8a16
add completion for force style names
2020-10-03 11:32:56 -04:00
4cf30ceda1
silence compiler warnings
2020-10-03 09:52:00 -04:00
af8f8d3c11
avoid segfault
2020-10-03 09:51:42 -04:00
024c9238f9
fix issue spotted by compiler warning
2020-10-03 09:51:28 -04:00
22cbac0b01
initial version of LAMMPS shell. without build system support (yet).
2020-10-03 09:49:35 -04:00
946a49662f
bond/react: rmsd constraint bugfix
...
previously, eligible reactions could have been temporarily prevented, at the edge of the box, in serial
2020-10-02 18:43:35 -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
a0d0f96e52
make f2c_string utility function portable across fortran compilers
2020-10-02 10:36:17 -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
086a71ba46
incorporate LAMMPS fortran2 interface updates and apply a few corrections
2020-10-02 00:07:01 -04:00
2c7a686220
update fortran2 module
2020-10-01 23:20:52 -04:00
51d55aa036
Merge pull request #2400 from akohlmey/code-analysis-fixes
...
A few more static code analysis fixes
2020-10-01 18:32:50 -04:00
2ea61b21f8
fix small memory leaks
2020-10-01 18:11:19 -04:00
48c45767f9
remove dead code
2020-10-01 18:11:08 -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
243a81e9d8
must initialize eflag_atom and vflag_atom to zero in constructor
2020-10-01 14:49:23 -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
b94df09570
Merge pull request #2398 from lammps/progguide-updates
...
Documentation updates plus a few small bugfixes
2020-10-01 11:11:28 -04:00
774ac8b2d9
avoid overflow of per-local-atom computation
2020-10-01 09:49:28 -04:00
4a40a70870
avoid overflow of timestep related computations
2020-10-01 09:48:54 -04:00
8c56f60939
use bigint instead of int for timestep related variable functions to avoid overflows
2020-10-01 09:35:45 -04:00
ea3af3c2bc
resolve delete/free() mismatch
2020-10-01 09:34:38 -04:00
9efcaf2d61
update documentation for Windows installer
2020-10-01 00:57:53 -04:00
