72140e2608
Merge branch 'develop' into collected-small-changes
2022-11-30 08:52:13 -05:00
c11eabddc0
error out when a bond/angle/dihedral/improper substyle is not used
...
this implements the same behavior as for pair style hybrid
2022-11-30 08:09:51 -05:00
5f3b719a7d
improve error messages
2022-11-30 08:09:12 -05:00
80e6575784
avoid segfault, if repscale array is not allocated
2022-11-30 08:08:32 -05:00
9b7b45bdea
update lib/linalg README
2022-11-29 17:27:07 -05:00
63b2d2eec7
Merge pull request #3530 from akohlmey/reset-command
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Add reset_atoms meta-command and reset_atoms image command
2022-11-29 17:17:20 -05:00
a3e0cfa8f7
Merge pull request #3541 from stanmoore1/kk_reax_tag
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Fix bug in Kokkos ReaxFF, Tersoff, and Fix Neigh History on GPUs
2022-11-29 14:56:00 -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
3ac4202de2
Fix GPU tag issues in other Kokkos styles
2022-11-29 10:25:43 -07:00
2cfcb16e31
update python to version to 3.11 and disable png/jpeg for now
2022-11-29 11:55:04 -05:00
1e408416d2
Fix bug in Kokkos ReaxFF on GPUs
2022-11-29 09:21:15 -07:00
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
e95551a16c
update python to version to 3.11 and disable png/jpeg for now
2022-11-28 14:34:27 -05:00
d5da179afc
correct docs for compute pair/local dx/dy/dz to reflect the code behavior
2022-11-28 14:12:30 -05:00
9b00d455b3
whitespace
2022-11-28 14:05:03 -05:00
9ba759bdd7
fix sphinx formatting issue
2022-11-28 14:00:26 -05:00
e2fa4a978b
reformat changes
2022-11-28 10:44:19 -07:00
cf0ff1614e
merged 3 doc pages for reset_atoms command
2022-11-28 10:32:53 -07:00
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
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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
48a808122f
Merge branch 'develop' into reset-command
2022-11-23 16:12:10 -05:00
7a4e1ed5bf
Merge pull request #3527 from akohlmey/collected-small-changes
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Collected small changes and fixes
2022-11-23 15:37:25 -05:00
4ba604fd37
Merge branch 'collected-small-changes' into reset-command
2022-11-23 13:38:40 -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
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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
13e6c82273
document the change of the reset_* commands
2022-11-21 18:02:46 -05:00
