99acb4ac54
Cleaning changes 1
2019-03-25 15:00:52 +01:00
111ff4475e
Pointer moved to reax lists
2019-03-25 14:18:55 +01:00
3464464ea9
Update kim example query and log files
2019-03-22 20:20:47 -05:00
817a851a30
adapt master makefile to refactored python module installer script
2019-03-22 12:01:59 -04:00
75d63df4e0
fix small memory leak in pair style hybrid when reading restarts
2019-03-22 05:41:32 -04:00
8916aeb36d
update for README to USER-SMTBQ with up-to-date maintainer e-mails
2019-03-22 05:25:14 -04:00
b975d59d9f
make use of copymode flag in pair style destructors consistent
2019-03-22 05:15:02 -04:00
8f90d6c6d0
must bracket 'memory->destroy()' calls in destructor with 'if (allocated)'
2019-03-22 04:55:13 -04:00
1e8ccb1774
initialize setflag and cutsq pointers to NULL, so they are not accessed uninitialized by accident
2019-03-22 04:54:06 -04:00
76b9c0049d
Merge pull request #1359 from martok/dynamical-matrix
...
Updates and bugfixes to the dynamical_matrix command
2019-03-20 21:34:34 -04:00
86810c2d7c
Commit2 JT 031919
...
- correct error in fix_precession_spin
- only the sign of the force needed a correction
2019-03-19 22:44:26 -06:00
a508f1de6c
Commit JT 031919
...
- correct. error in fix_prec_spin
- added min_post_force in fix_prec_spin
2019-03-19 22:30:44 -06:00
741a7fe630
final touches to support compiling with libcurl transparently
2019-03-19 15:40:49 -04:00
7a8bb5baaf
come code cleanup and refactoring
2019-03-19 15:33:53 -04:00
02b800a3bb
add template for new kim_query command
2019-03-19 15:33:48 -04:00
487671c46b
enable write_data functionality for more dihedral styles
2019-03-19 12:10:30 -04:00
e87e215bcc
enable and correct write_data output for dihedral style spherical
2019-03-19 12:02:25 -04:00
c0c61268ee
store only dihedral style info in restart, no coeffs
2019-03-19 11:56:23 -04:00
cf8bee9b46
remove unused and redundant data elements. no write_data support for tables.
2019-03-19 11:43:29 -04:00
ac20d1ab41
fix corner-case issue with hyper communication, also timer
2019-03-18 09:52:16 -06:00
4cd0ea61f2
change source code format style to be more like other LAMMPS sources
2019-03-15 15:33:15 -04:00
05a5ecd4d4
silence compiler warnings about unused parameters
2019-03-15 15:24:41 -04:00
27510f313c
change formatting to closer resemble LAMMPS common source code format style
2019-03-15 15:24:16 -04:00
d278cfe230
remove pointless recursive self-include
2019-03-15 15:10:44 -04:00
b6459b3f74
Merge branch 'master' into gran_mods
2019-03-15 14:30:36 -04:00
28607f156e
use C++ style include headers for accessing C library functions
2019-03-15 14:25:14 -04:00
c26068a57a
use LAMMPS style indentation for class definitions
2019-03-15 14:24:45 -04:00
3abfce01ca
remove diverged fix wall/gran/omp
2019-03-15 14:06:03 -04:00
a3c936d283
bug fixes for new local hyperdynamics reduced comm
2019-03-14 15:13:02 -06:00
5608f87c15
bond/react:unfix_deletes_internal_groups
2019-03-13 21:55:17 -06:00
aca8ce1f53
Merge branch 'master' into hyper
...
sync with GH master
2019-03-13 12:19:06 -06:00
985fc86aa3
use ev_init for kspace
2019-03-13 17:55:30 +01:00
ff2d8e55c9
use ev_init for bonds
2019-03-13 17:54:10 +01:00
fbd600592b
use ev_init for dihedrals
2019-03-13 17:53:22 +01:00
6e6f903818
use ev_init for angles
2019-03-13 17:51:41 +01:00
c7af948dfc
use ev_init for impropers
2019-03-13 17:50:50 +01:00
17c81295c2
use ev_init for fixes
2019-03-13 17:50:10 +01:00
06a57dd659
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
7fe1cceb76
fix some leftover bigint conversions, groupmap construction
2019-03-13 14:05:46 +01:00
e8efa01006
dynamical_matrix progress indicator
2019-03-13 14:05:46 +01:00
bb8398b22b
streamline writeMatrix function
2019-03-13 14:05:46 +01:00
d30e69e871
fix writing binary dynmat file
2019-03-13 14:05:46 +01:00
adcd46da55
require an atom map for dynamical_matrix
2019-03-13 14:05:46 +01:00
3b234c167f
USER-MEAMC: fix incomplete clearing of ev variables
2019-03-13 13:53:10 +01:00
2cc35ee777
A few additional enhancements to pair granular and fix wall granular option:
...
- NULL option for tangential stiffness, to set it based on shear modulus
- calculation of effective shear moduli from elastic moduli and Poisson's ratio
- updates to doc page example syntax
2019-03-13 00:42:08 -06:00
3a4bb6f980
All errors and warning are now printed through LAMMPS
2019-03-12 20:19:56 +01:00
e0c935b52d
Additional changes to pair_granular:
...
-added mindlin and mindlin/rescale tangential model options
-torque from tangential force is now applied at the same point on both contacting particles
-updated doc page to reflect changes above
2019-03-11 14:28:44 -06:00
c3acb3e4ef
Merge pull request #1361 from akohlmey/collected-small-changes
...
Collected small changes for the next patch release
2019-03-08 12:11:59 -05:00
4e2ebf7feb
Merge pull request #1352 from mkanski/reax_var_atoms
...
A partial fix for ReaxFF failure when the number of atoms increases during a simulation
2019-03-07 15:44:15 -05:00
e62746ef27
protect group command against options that require unavailble properties resulting in segfaults
2019-03-07 15:38:23 -05:00
