5db1e4fe8d
Initialize variables since Kokkos doesn't call setup_fields
2020-05-07 13:19:12 -06:00
d69009ac45
Fix pointer delete issue with Kokkos package
2020-05-07 11:10:09 -06:00
adc04f87f6
whitespace fixes
2020-05-01 08:24:24 -04:00
ecd3652f61
update to current master
2020-04-30 11:57:17 -06:00
f560cd6dd5
make certain, the molecular flag is always initialized
2020-03-21 01:08:09 -04:00
d34f9af291
fixed bug with writing of data file velocities
2020-01-30 14:27:45 -07:00
646dc83394
remove trailing whitespace
2020-01-21 15:46:28 -05:00
90ff2eb6c9
modified versions of creating atoms on subset of lattice, ditto for set type/fraction
2020-01-21 13:31:47 -07:00
ccc8f29d60
added support for USER-AWPMD package
2019-12-18 12:04:37 -07:00
b6374bacfb
enable replicate to work with local ptrs
2019-12-18 08:56:03 -07:00
db6d272303
more additions to USER atom styles and bug fixes
2019-12-13 13:54:12 -07:00
f51ee40640
atom_vec.cpp
2019-12-03 11:24:12 -07:00
ccca80a6a5
changes to enable atom_style hybrid to work
2019-12-02 15:39:54 -07:00
4f6cb13592
added atom styles with bonus data, also a few USER packages
2019-11-27 16:03:50 -07:00
6c18e366d7
changes to start to make atom style hybrid work
2019-11-26 18:34:51 -07:00
3736af0aaf
initial refactoring on AtomVec class
2019-11-26 13:42:32 -07:00
11a3fd6ce4
Merge pull request #1556 from lammps/bug-maxexchange
...
more robust version of atom exchange size
2019-07-30 17:09:18 -04:00
93748a18ae
further clean up of AtomVec classes after merging PR #1552 to master
2019-07-10 00:22:03 -04:00
2fd327d057
more robust version of atom exchange size
2019-07-09 16:17:54 -06:00
06dcc9e283
Merge branch 'master' into improve-include-consistency
...
# Conflicts:
# src/USER-MESO/atom_vec_tdpd.cpp
2019-07-09 14:50:00 -04:00
cfaa537296
use alternate implementation of numeric conversion functions
...
these new functions allow to choose between aborting with Error::one()
and exiting with Error::all(). in the long run those should replace
all of the functions in Force.
2019-07-08 17:51:37 -04:00
15e1b39531
validate more numbers read from data files through using force->numeric()/force->inumeric() instead of atof()/atoi()
2019-07-07 15:52:21 -04:00
7967cb1133
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
932f052cbf
more header cleanup
2019-06-27 20:52:23 -04:00
48220b39b5
include <cstdio> explicitly in .cpp files, though
2019-06-27 11:48:34 -04:00
e9bc939098
Fix more unused parameter warnings ( #1076 )
2018-08-23 12:22:44 -06:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
090ce7cecb
remove tab char
2018-02-01 18:19:37 +01:00
d2da49cdf9
modifications to correctly print modified dihedrals, impropers
2018-01-22 23:56:11 -07:00
04e401ae4b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15080 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-05-31 16:20:32 +00:00
354e20f431
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-30 20:04:06 +00:00
0c65dab764
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13167 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-02-26 21:13:29 +00:00
31509b7528
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12409 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-09-05 15:06:29 +00:00
47b6b3bb41
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12073 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-06-04 22:12:23 +00:00
3545d44d0d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12040 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-05-29 22:51:58 +00:00
59971d1616
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11938 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-05-07 16:25:27 +00:00
4c9bba90f1
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11937 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-05-07 16:15:31 +00:00
aa0f65b373
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11535 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-02-12 00:35:44 +00:00
0ce16af78b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11328 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-25 22:46:08 +00:00
bad19033d0
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11250 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-17 18:43:09 +00:00
02cd6e118b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11125 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-12-18 13:28:46 +00:00
ec6c602730
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11027 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-11-20 17:21:27 +00:00
07071dccd9
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9837 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-05-08 15:59:33 +00:00
609226f8d0
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9743 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-04-03 17:59:23 +00:00
da77d5e62a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9737 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-04-03 16:52:29 +00:00
0c6b84987c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9346 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-01-31 16:31:03 +00:00
ef9e700545
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-06-06 22:47:51 +00:00
4ba21107a1
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7891 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-03-02 16:34:21 +00:00
8ff0659bae
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5947 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-04-15 22:25:19 +00:00
819524ebd6
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5932 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-04-13 21:40:14 +00:00
