c073d178f2
correct path for h5md library
2015-08-24 16:04:07 -04:00
9032e809be
compile h5md library in the correct subdirectory
2015-08-24 16:03:29 -04:00
d77b7c2b77
compile h5md library correctly
2015-08-24 16:03:05 -04:00
b7cf4b00b0
Merge branch 'h5md-fix' into lammps-icms
2015-08-24 15:51:16 -04:00
dd5d7ec3b1
Merge branch 'master' of git://github.com/pdebuyl/lammps into h5md-fix
2015-08-24 15:50:52 -04:00
fd629d412d
step 1 on merging changes from ch5md to h5md
2015-08-24 15:49:27 -04:00
0fa1a952e0
rename h5md library path to which git seemed to have missed.
2015-08-24 15:45:25 -04:00
d287261e17
next attempt to fix the HDF5 compilation on Travis CI's ubuntu VMs.
2015-08-24 15:34:03 -04:00
591bb6f464
not all HDF5 calls are abstraced by wrapper library. need compatibility define in regular build, too.
2015-08-24 15:23:30 -04:00
54a14b07a3
change settings for H5MD support, so it compiles on ubuntu 12.04 LTS and add to CI
2015-08-24 15:06:45 -04:00
9fe16d70f2
do not throw an error if a thermostatted group has no DOFs. just do nothing.
2015-08-24 10:31:00 -04:00
57bfdfa891
update/correct packages list
2015-08-24 07:44:19 -04:00
fd5fdab945
add documentation for /tally computes
2015-08-23 19:01:18 -04:00
4818ebab50
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
...
# Conflicts:
# doc/Manual.html
# doc/Manual.txt
# src/dump.cpp
# src/main.cpp
2015-08-22 06:25:12 -04:00
962dd0da74
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13934 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-22 00:20:05 +00:00
01447fe913
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13933 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-22 00:20:02 +00:00
16d803e49e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13932 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-22 00:18:47 +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
63534501c2
''
...
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13930 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-21 22:51:32 +00:00
f5388bbbb2
''
...
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13929 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-21 22:51:16 +00:00
d1405527d8
fix initializing in the wrong constructor.
2015-08-21 16:08:04 -04:00
ba999dbbd2
Merge branch 'lammps-icms' of bitbucket.org:akohlmey/lammps-icms into lammps-icms
2015-08-21 14:43:49 -04:00
cba234e499
safer handling of file pointers when reading/writing dumps and restarts
...
this change guarantees that file pointers are initialized or set to NULL when not in use. File pointers are checked for being non-null before closing them.
2015-08-21 13:51:30 -04:00
d68c3769d0
update docs for timer output.
2015-08-21 10:03:53 -04:00
2da8a12e38
fix h5md library path
2015-08-21 14:42:14 +02:00
187e0b9ce4
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
2015-08-21 06:48:52 -04:00
4bf254972b
add old inpu examples for user-tally. need to rework for release
2015-08-20 20:39:53 -04:00
3c62ef616b
make the /tally computes a separate user-package.
2015-08-20 20:29:05 -04:00
e75f24fd42
get rid of obsolete and unmaintained support for MSVC++
2015-08-20 20:04:54 -04:00
3e3a14688a
enforce initialization of pbc_flag to NULL.
2015-08-20 18:47:26 -04:00
717ecf0a09
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13928 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-20 21:38:25 +00:00
01004c314a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13927 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-20 18:59:20 +00:00
fec0587835
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13926 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-20 16:53:24 +00:00
3fcbe43295
Commented out line (temporarily) that causes a segmentation fault in the USER-AWPMD library
...
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13925 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-20 15:55:19 +00:00
f842d1ba41
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13924 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-20 15:44:15 +00:00
e5f316ecf1
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
...
# Conflicts:
# doc/Manual.html
# doc/Manual.txt
# doc/Section_start.txt
# doc/dump_h5md.html
# doc/dump_h5md.txt
# doc/package.txt
# src/COMPRESS/dump_atom_gz.cpp
# src/Makefile
# src/USER-H5MD/README
# src/pair.cpp
2015-08-20 07:42:31 -04:00
e4e52616dd
Adding optimizations to Kokkos EAM pair style
...
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13923 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-19 22:50:56 +00:00
494ee3b26c
Updating Kokkos library--adding new folder
...
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13922 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-19 22:17:15 +00:00
e2ac7b2352
Updating Kokkos library--first deleting old folder
...
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13921 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-19 22:12:32 +00:00
e2f07a155c
MEAM library does not play well with clang. force using gcc
2015-08-19 17:24:57 -04:00
4140fa30c9
fix for typo try #2
2015-08-19 17:12:24 -04:00
cf5c62732a
damn typos. always turn up when you need them the least...
2015-08-19 17:01:08 -04:00
b6e9d29dc6
correct typo in package name
2015-08-19 16:49:30 -04:00
f54d5175f7
small update to test input for AWPMD to make them consistent
2015-08-19 16:48:20 -04:00
ed36bef66c
remove bogus log file
2015-08-19 16:46:42 -04:00
7bda7dfa3d
enable building MEAM (fortran!) and USER-AWPMD
2015-08-19 16:44:51 -04:00
31eceff3cb
update to GPU package docs requested by Steve
2015-08-19 16:43:59 -04:00
27b4742935
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13919 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-19 16:15:44 +00:00
8dae768dcf
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13918 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-19 16:15:42 +00:00
fbaff8ec0f
''
...
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13917 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-19 16:15:31 +00:00
