fe52a042a3
implement force style hints for coefficient entries a la topotools
2014-05-27 18:02:01 -04:00
21c6f77ac1
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
2014-05-16 10:38:35 -04:00
474a7279e2
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11995 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-05-15 13:23:10 +00:00
24fb679e55
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
...
CResolved onflicts:
doc/Manual.html
doc/Manual.txt
doc/Section_commands.txt
doc/Section_packages.txt
doc/compute_fep.html
doc/compute_fep.txt
doc/fix_adapt_fep.html
doc/fix_adapt_fep.txt
doc/pair_lj_soft.html
doc/pair_lj_soft.txt
src/USER-FEP/Install.sh
src/USER-FEP/README
src/USER-FEP/compute_fep.cpp
src/USER-OMP/pair_coul_cut_soft_omp.cpp
src/USER-OMP/pair_coul_long_soft_omp.cpp
src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.cpp
src/USER-OMP/pair_lj_cut_coul_long_soft_omp.cpp
src/USER-OMP/pair_lj_cut_soft_omp.cpp
src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.cpp
src/USER-OMP/pair_tip4p_long_soft_omp.cpp
2014-05-10 17:15:55 -04:00
db78f042ef
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11955 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-05-09 15:34:57 +00:00
fc62bdc5cb
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
doc/Manual.html
doc/Manual.txt
2014-05-07 06:50:32 -04:00
4a1807d397
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11915 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-05-06 15:15:48 +00:00
acae56ce82
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11914 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-05-06 15:15:35 +00:00
4fbf7105d6
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
doc/Manual.html
doc/Manual.txt
src/MAKE/Makefile.ubuntu
src/USER-REAXC/pair_reax_c.cpp
src/USER-REAXC/reaxc_allocate.cpp
src/USER-REAXC/reaxc_init_md.cpp
src/USER-REAXC/reaxc_list.cpp
src/USER-REAXC/reaxc_multi_body.cpp
src/USER-REAXC/reaxc_reset_tools.cpp
src/USER-REAXC/reaxc_tool_box.cpp
src/USER-REAXC/reaxc_traj.cpp
src/USER-REAXC/reaxc_types.h
src/USER-REAXC/reaxc_vector.cpp
src/write_data.cpp
2014-05-03 08:13:28 -04:00
6883b645fa
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11898 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-05-02 19:17:28 +00:00
9a0d1c765b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11897 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-05-02 19:17:02 +00:00
69c06791a5
import USER-FEP package from https://github.com/agiliopadua/compute_fep
...
copied the code into the suitable directories and made some adjustments
to include it cleanly. need to think about makeing derived classes, soft
core versions in USER-OMP and also soft-core versions of lj/sdk.
2014-04-18 14:35:23 -04:00
8cdab4d10f
newer fedora now uses -mpich instead of -mpich2
2014-04-11 16:26:03 +02:00
20bb47e06a
Merge remote branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
doc/Manual.html
doc/Manual.txt
doc/fix_qmmm.txt
doc/fix_recenter.txt
lib/README
lib/qmmm/README
src/Makefile
src/USER-QMMM/README
2014-04-05 12:58:39 +02:00
c068542357
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11697 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-04 16:23:21 +00:00
569259e7dc
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11696 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-04 16:22:53 +00:00
430aed042a
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
...
Conflicts:
doc/Manual.html
doc/Manual.txt
tools/msi2lmp/src/msi2lmp.c
2014-03-20 10:50:23 -04:00
544bf593c5
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11643 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-03-19 18:26:56 +00:00
e3256bea3f
small documentation update
2014-03-18 09:02:01 -04:00
573db9e2f7
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
doc/Manual.html
doc/Manual.txt
doc/fix_oneway.txt
doc/fix_temp_csvr.txt
src/fix_move.cpp
src/fix_nh.cpp
src/fix_temp_csvr.cpp
src/neigh_stencil.cpp
src/pair.cpp
src/pair_hybrid.cpp
src/read_data.cpp
tools/msi2lmp/src/msi2lmp.c
tools/msi2lmp/src/msi2lmp.h
Signed-off-by: Axel Kohlmeyer <akohlmey@gmail.com >
2014-03-12 17:43:22 -04:00
c805aa4c61
make writing style hints optional via flag for backward compatibility
2014-03-10 17:06:20 -04:00
3f7d79ab82
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11605 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-03-10 14:24:09 +00:00
d9b8b60b10
update data file with pre-style marker versions
2014-03-07 15:02:30 +01:00
665464b681
have a consistent msi2lmp version string through a define
2014-03-07 12:17:01 +01:00
7119cc94b4
add second test case with triclinic cell
2014-03-06 18:08:12 -05:00
3ce3bfea5e
bugfix for triclinic cells
2014-03-06 18:06:32 -05:00
2fcb0a3e92
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
doc/Manual.html
doc/Manual.txt
doc/Section_start.txt
doc/Section_tools.txt
src/Makefile
2014-02-06 07:50:47 -05:00
476b6d0e04
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11478 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-02-05 17:45:47 +00:00
5be330aa8f
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
doc/Manual.html
doc/Manual.txt
2014-02-03 13:39:38 -05:00
6f99bf9132
fix a few more cases of incorrect markup
2014-02-02 23:35:07 -05:00
d5e0964656
add colvars tools description and fix markup bugs
2014-02-02 19:24:13 -05:00
a16612ffbe
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11447 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-02-01 18:09:33 +00:00
ceb4da0039
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11434 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-02-01 17:16:18 +00:00
57b7ebbef0
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11433 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-02-01 17:15:50 +00:00
948dc517e2
update build scripts for rpm and mingw to support MPIIO package
2014-01-23 17:47:57 -05:00
e16dd66358
include deposit example in precompiled packages
2013-12-19 17:41:17 +01:00
582b7bdbc6
forgot to extract colvar tools
2013-12-16 15:08:54 +01:00
dcbf3b9931
include abf_integrate tool from colvars into precompiled packages
2013-12-16 14:13:00 +01:00
58c693abb6
update colvars code to git version as of 2013-12-16
2013-12-16 13:51:34 +01:00
fb7ecfd4a8
Merge remote branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
doc/Manual.txt
src/USER-CG-CMM/angle_cg_cmm.h
src/USER-CG-CMM/cg_cmm_parms.h
src/USER-CG-CMM/pair_cg_cmm.h
src/USER-CG-CMM/pair_cg_cmm_coul_cut.h
tools/restart2data.cpp
2013-11-23 12:49:37 +01:00
930149e5e6
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11046 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-11-22 17:36:13 +00:00
a64f7f239e
update for new releases of fedora (20) and opensuse (13.1)
2013-11-20 18:14:41 +01:00
97fa4aa742
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11022 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-11-18 15:50:33 +00:00
e4037e8ab4
bugfix: tag is int, but image is tagint
2013-11-18 00:12:08 +01:00
b22f1876dc
handle the fact that USER-LB cannot be used without a real MPI library
2013-11-09 15:09:50 +01:00
dc1278ee51
Merge remote branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
doc/Manual.txt
doc/Section_commands.txt
doc/Section_start.txt
doc/dump_image.txt
doc/dump_modify.txt
doc/write_dump.txt
src/USER-PHONON/fix_phonon.cpp
src/dump_movie.cpp
src/write_dump.cpp
2013-11-05 13:37:27 +01:00
6eac9cb9bc
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10941 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-11-04 17:11:07 +00:00
bbeddc8922
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10940 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-11-04 17:10:41 +00:00
5f9001a59d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10935 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-11-04 16:59:03 +00:00
e03a6e9fa5
adapt for recent changes in LAMMPS-ICMS
2013-11-03 12:15:35 +01:00
