e2ae95ccd9
Merge branch 'master' into lammps-icms
2016-09-28 06:29:41 -04:00
8a6e5ed3ce
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15637 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-09-23 22:59:43 +00:00
6a199236de
Needed to add some ugly hack in order to handle non-ASCII characters in both python 2 and 3.
2016-08-28 16:49:24 -04:00
afd94e2d3b
add more comments, use correct PR submitter, some cleanup
2016-08-28 06:43:26 -04:00
9a05bdd795
apply utf-8 encoding to json data received from github. some comments.
2016-08-27 23:30:10 -04:00
6bc4674878
made the detection of pull request assignees more robust
2016-08-27 23:11:05 -04:00
de3e324f7e
change default to verbose for pending-pulls.py script
2016-08-27 17:09:22 -04:00
485a86b4bb
add python script allowing steve to poll and process pending pull requests from the command line
2016-08-27 01:45:34 -04:00
863a3d3319
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15163 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-06-14 13:59:39 +00:00
fa23218aa8
update ch2lmp README for recent changes and strip trailing whitespace
2016-06-13 15:25:26 -04:00
111777c6f6
Fix off-by-one bug reported on lammps-users
...
This fixes an off-by-one bug in the atom type validation check. Closes #91 .
It also enables type and style hints by default and replaces
the -charmm command line flag with -nohints flag (to turn them off).
Hints are also added to section headers.
Add a brief minimization to example input template.
Step patch level version to 1.8.3.
2016-06-13 14:31:30 -04:00
7b8a96ee8c
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
2016-06-01 06:35:25 -04:00
d7c5025530
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15068 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-05-31 13:58:37 +00:00
95e2ada933
do not try to extract removed folders
2016-05-11 18:38:55 -04:00
e8653342d8
update scripts for precompiled packages for new doc structure
2016-05-11 17:20:48 -04:00
f3e746d501
redo suppressions for valgrind
2016-04-27 15:12:35 -04:00
2a8c1add90
disable building delta rpms
2016-04-13 10:57:50 -04:00
739b14fae0
remove obsolete code
2016-03-11 15:43:22 -05:00
bce9b641f4
remove duplicate copy of fastdep tool.
2016-03-11 06:45:45 -05:00
ec96d05bc1
remove bogus include and fix path separator bug
2016-03-08 07:34:12 -05:00
f5d7fdd19a
rewrite fastdep in C, some optimizations added and windows compatibility(?)
2016-03-08 07:18:57 -05:00
749ac0560f
use the new fastdep tool for dependencies
2016-03-06 10:55:17 -05:00
41d65eedf4
adapt mkdep.c for building LAMMPS
2016-02-27 15:58:17 +01:00
ee99970793
import mkdep.c from the linux 2.4 kernel source
2016-02-27 15:09:40 +01:00
5a53d7be51
fix typo in excluding user-vtk
2016-02-06 09:36:26 -05:00
fb6fbe8c83
exclude user-vtk from package builds
2016-02-06 09:23:41 -05:00
bfa988207e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14448 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-01-15 15:39:44 +00:00
7e1972ef8b
add message about changes
2016-01-14 22:41:05 -05:00
a1e6d7d24f
add a warning, if parameters for nonbonded are missing.
2016-01-14 22:33:27 -05:00
dc40129746
support marker IMPROPERS in addition to IMPROPER
...
CGenFF/Charmm-GUI generated parameter files and other recent CHARMM parameter files seem to be using the marker IMPROPERS instead of IMPROPER. with this change, both are recognized and translated to the same number (4).
2016-01-14 19:20:59 -05:00
f5cf3008dd
added new (fast/small) test example for PCFF with ignore flag set
2016-01-03 16:21:34 -05:00
1aeecfb0cf
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
...
# Resolved Conflicts:
# doc/Manual.txt
# doc/pair_reax.html
# src/USER-PHONON/fix_phonon.cpp
2015-12-16 07:31:09 -05:00
074d5962c8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14367 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-12-15 15:59:11 +00:00
5f802f86b5
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14366 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-12-15 15:59:01 +00:00
b1df2f7705
update webpages for recent changes and newly supported distributions
2015-11-23 16:35:13 -05:00
d7e8881d15
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
2015-11-20 06:52:38 -05:00
b857237fef
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14269 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-11-19 15:34:38 +00:00
d30955e5b3
Determine vendor and release more reliably for newer Fedora releases
2015-11-03 17:31:32 -05:00
1e9a4cc4b8
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
...
# Resolved Conflicts:
# doc/Manual.html
# doc/Manual.txt
# src/REAX/fix_reax_bonds.cpp
# src/REAX/fix_reax_bonds.h
# src/REAX/pair_reax.cpp
# src/USER-MGPT/pair_mgpt.cpp
# src/USER-SMTBQ/pair_smtbq.cpp
# src/lammps.cpp
# src/timer.cpp
2015-10-31 10:54:08 -04:00
0aa77408f8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14219 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-30 19:46:30 +00:00
01e0beda67
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14218 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-30 19:44:45 +00:00
3bbba19e85
correct bug in cleanup script and update permissions accordingly
2015-10-27 07:07:38 -04:00
f634a5e140
remove executable flag from makefiles
2015-10-26 22:41:04 -04:00
86948924ca
rephrase msi2lmp force field error message
2015-10-24 01:20:32 -04:00
97cd8b401e
update reference data for current version of msi2lmp and LAMMPS
2015-10-24 01:15:47 -04:00
adfaeadf63
add opls-aa test with decane molecules
2015-10-24 00:55:02 -04:00
104d5890b2
step version number and document changes
2015-10-24 00:53:06 -04:00
94618089ad
add CT-CT-CT-CT torsion parameter to the OPLS/AA force field file
2015-10-23 23:31:55 -04:00
f19a7fa99c
update RPM build instructions and spec file for Fedora 23
2015-10-16 15:27:29 -04:00
8ccb8bfd66
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
...
# Resolved Conflicts:
# doc/Manual.html
# doc/Manual.txt
# doc/variable.txt
# src/reader_xyz.cpp
2015-09-25 09:52:07 -04:00
