9b7b45bdea
update lib/linalg README
2022-11-29 17:27:07 -05:00
b53964a5ac
print aligned column headers for NEB output
2022-11-29 14:48:13 -05:00
4b4f8507ea
update code owners file for ML-POD package
2022-11-29 13:20:33 -05:00
748ba7f6f5
fix broken link and clarify
2022-11-28 15:53:31 -05:00
e84a80e58c
Update Developer_code_design.rst
2022-11-28 13:42:11 -07:00
d5da179afc
correct docs for compute pair/local dx/dy/dz to reflect the code behavior
2022-11-28 14:12:30 -05:00
45c2d1f45d
fix typo and improve wording
2022-11-27 23:41:10 -05:00
72d28297be
disable png/jpeg for now
2022-11-27 23:37:43 -05:00
37c7d7e325
avoid uninitialized data in sw/intel pair style
2022-11-27 18:35:05 -05:00
fb74d64889
disable building PYTHON package on Windows until the failure is understood
2022-11-27 18:10:28 -05:00
d3d8dda40a
try to debug python failure with v3.11 some more
2022-11-27 17:34:37 -05:00
d3bb55fa4f
update BLAS/LAPACK to version 3.11.0 from 22 Nov 2022
2022-11-27 17:24:05 -05:00
5205e208a0
add DPOTSV and DPOTRS LAPACK functions
2022-11-27 17:18:23 -05:00
50cb575415
temporarily disable failing command
2022-11-27 16:33:08 -05:00
b5238b9353
improve argument parsing and error messages
2022-11-27 16:27:49 -05:00
816736afd1
fix memory leak
2022-11-27 16:27:14 -05:00
f49b50be5e
update installed python version to 3.11 in MSVC native compile/test
2022-11-26 15:29:32 -05:00
878b8a8a13
better argument checking with threebody off, disallow invalid uses
...
this now reads the potential file only on the first pair_coeff command
and also creates the element to atom type map then. all following
pair_coeff commands must be consistent. LAMMPS will stop if not.
we also need to explicity assign setflag and must not have it reset
when creating the mappings.
2022-11-25 15:37:06 -05:00
2e6fdf2ea3
improved error message
2022-11-25 15:31:16 -05:00
e36a360891
error out when reduced units are used with fix ipi or fix pimd
2022-11-24 13:17:11 -05:00
7a4e1ed5bf
Merge pull request #3527 from akohlmey/collected-small-changes
...
Collected small changes and fixes
2022-11-23 15:37:25 -05:00
7f4ebaf672
correct triclinic box check
2022-11-23 13:32:13 -05:00
0ae5fd3a60
cosmetic
2022-11-23 13:31:47 -05:00
32ce17c9ad
fix typo
2022-11-23 12:55:51 -05:00
b2f680e4bc
update unit tests for pair style bugfixes
2022-11-23 12:26:11 -05:00
ed756f5077
fix bug parsing arguments in nm/cut/coul/* pair styles
2022-11-23 12:23:42 -05:00
0f05f8650b
Merge branch 'fix_sph_example' of github.com:timteichmann/lammps into collected-small-changes
2022-11-23 09:29:54 -05:00
3a49b69dee
Fix SPH shock tube 2d example input deck
2022-11-23 15:14:12 +01:00
135531e0b7
Merge pull request #3533 from ssande7/maxwarn
...
Bugfix: Respect thermo_modify warn always
2022-11-22 10:58:48 -05:00
00b474eee5
simplify
2022-11-22 05:46:53 -05:00
a8f45846a7
Respect thermo_modify warn always
2022-11-22 16:30:55 +10:00
a098b16030
expand valid range of bond/angle style gaussian. update docs and tests.
2022-11-21 22:28:44 -05:00
23025316c9
Merge branch 'develop' into collected-small-changes
2022-11-21 18:11:30 -05:00
e9ec915e45
document removal of "box" command.
2022-11-21 17:59:29 -05:00
356827df12
update documentation for removal of box command
2022-11-21 14:04:58 -05:00
13fcbeda18
remove "box" command
2022-11-21 13:46:59 -05:00
045afe00d8
add tests for read_data add, and read_data with fix property/atom
2022-11-19 21:19:20 -05:00
442eeb9f52
support special case where number of data lines from fix is number of added atoms
2022-11-19 14:06:16 -05:00
b39842ba23
avoid segfault when reading beyond the provided number of lines
2022-11-19 14:00:22 -05:00
6c87236e7a
fix typos
2022-11-18 13:29:23 -05:00
94cc3f6590
Merge pull request #3524 from ssande7/respa_fix
...
Fix segfault when using dynamic groups with r-RESPA
2022-11-17 17:13:15 -05:00
ae1b48b52b
use smaller maximum box count for maximum allowed distance
2022-11-17 14:15:30 -05:00
15bf4a281d
documentation corrections
2022-11-17 11:48:13 -05:00
096a70363b
allow to check if Kokkos is active and retrieve number of threads and gpus
2022-11-17 11:31:34 -05:00
ae59b6ca3f
Merge branch 'correct-tune' of github.com:mehdibghk/lammps into collected-small-changes
2022-11-17 10:56:10 -05:00
dde2ef3462
correct a grammatical error
2022-11-17 23:25:04 +08:00
b60725197f
address uninitialized data warnings from coverity scan
2022-11-16 14:50:16 -05:00
a46b1114ff
spelling updates for fix bond/react
2022-11-16 14:15:56 -05:00
57e42a06af
make overloaded alias inline function
2022-11-16 10:02:02 -05:00
925a9a4bb3
use name in capitals for compile time constant
2022-11-16 09:59:02 -05:00
