ecd3652f61
update to current master
2020-04-30 11:57:17 -06:00
ac143dbdb7
capitalize comment
2020-01-21 17:57:12 -07:00
11f687c1fb
make comment string consistent
2020-01-21 17:56:00 -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
4f6cb13592
added atom styles with bonus data, also a few USER packages
2019-11-27 16:03:50 -07:00
b6b022b610
whitespace cleanup: remove trailing blanks
2019-11-03 11:03:39 -05:00
a50d57bceb
Merge branch 'master' into improve-include-consistency
...
# Conflicts:
# src/utils.cpp
2019-07-19 17:57:58 -04:00
1de00aaab0
improve parsing of data file header
...
the header lines are now checked using regular expressions
instead of strstr() which allows for stricter checking, but
also is more forgiving in terms of extra or different whitespace
return value of sscanf() calls is checked and on failure LAMMPS errors out
2019-07-19 11:16:41 -04:00
ce6fa0118a
continuing to clean up include file lists
2019-07-04 08:39:17 -04:00
256531a29a
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
55116db8fb
avoid segfault and print more meaningful error message with empty lines in coeff sections
2019-05-20 14:15:04 -04:00
3f9d59294e
replace STL map with atom->map in special, better code comments
2019-03-26 11:01:37 -04:00
9912c44413
rendevous comm option for special bonds and fix rigid/small
2019-03-26 11:01:33 -04:00
d890848412
add a check for consistent bonus data
2019-02-17 15:03:59 -05:00
d2093fe8c2
fixing a version conflict for an if statement
2019-02-11 18:39:07 -07:00
39b6e0b7c8
allowing shrink wrap with comm tiled
2019-02-11 16:55:31 -05:00
b417cfda9b
removed dead code and reduce compiler warnings about unused parameters
2019-02-03 11:36:41 -05:00
a942d8b3ba
use memset() for clearing of arrays
2018-11-14 05:30:23 -05:00
7a22b8aa62
check only in currently added data file atoms for dihedral overflow
2018-11-14 05:29:26 -05:00
4d52cb9245
more buffer overflow avoiding through using snprintf()
2018-09-06 09:57:43 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
59dbb49cf9
remove trailing whitespace
2018-03-16 12:37:27 -04:00
ee862d8bf5
replace leading tabs
2018-03-16 12:34:33 -04:00
bba4bd1489
support offsets for molecule IDs (if available) in read_data similar to atomIDs
...
suggested by felipe perez in https://sourceforge.net/p/lammps/mailman/message/36236631/
2018-02-23 18:02:05 -05:00
aa3f4b7690
change the handling of reading "extra XXX per atom", so that the final choice is the larger of the value in the file and the keyword
2017-06-29 16:09:23 -04:00
38075455b6
new keywords for read_data: extra/X/per/atoms + changes to docs
2017-06-28 17:55:30 -07:00
218e121b41
Merge branch 'master' into bounds-error-with-code-line
2016-10-28 11:11:28 -04:00
d9891abdf4
new library functions
2016-10-27 09:34:04 -06:00
f9a9e27f5a
add error location propagation to atom->set_mass() and atom->check_mass()
2016-10-26 16:01:40 -04:00
547dd3edc8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15259 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-02 21:03:48 +00:00
88812c44fb
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15250 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-01 23:31:09 +00:00
94bdf1237b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15236 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-01 14:21:54 +00:00
08271a0200
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14868 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-04-22 17:54:49 +00:00
8e36364f5c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14805 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-04-07 21:04:44 +00:00
ce471ffcdb
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14518 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-01-29 16:31:49 +00:00
e24ed78dd1
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14420 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-01-11 22:00:15 +00:00
7e9270e813
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14381 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-12-17 23:05:20 +00:00
e993934732
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14276 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-12-01 14:32:42 +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
b229c719d0
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14163 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-22 21:48:05 +00:00
047be536bc
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13983 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-09-02 20:39:55 +00:00
6b854b397c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13952 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-28 23:41:05 +00:00
3841dd58ca
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13931 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-21 22:55:12 +00:00
62d15abd2a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13653 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-07-21 14:14:33 +00:00
75a9c73492
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13652 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-07-18 00:40:18 +00:00
11de055c0f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13644 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-07-17 23:33:36 +00:00
1ebb654b4d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13643 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-07-17 23:20:48 +00:00
f7bc08d83d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13601 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-07-15 21:29:44 +00:00
8df457d1ef
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13413 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-04-16 15:09:54 +00:00
