e8e57b0628
remove doxygen tool folder and references to it in the input as it is no longer compatible and needed
2020-08-30 19:59:52 -04:00
d361f26ca2
removal of a few duplicated lines
...
The "Velocities" sections is searched for in the input file twice - the second time being redundant.
2020-08-28 11:28:47 +02:00
f82b19e21f
Fix off-by-one mistake, Fixes #2300
2020-08-22 12:03:24 -04:00
f9697bd9f5
Add optional TIME to binary dump atom format
2020-08-13 11:48:29 -04:00
6d825dcb6b
Add UNITS information to dump atom binary format
2020-08-13 10:49:03 -04:00
560c29a0e1
Extends header of new binary format of dump atom
2020-08-11 17:37:46 -04:00
1238ad5d83
Fix binary2txt output for triclinic
2020-08-11 16:20:05 -04:00
2ad9e06bac
Sync DumpAtom and binary2txt to generate the same
...
Modifies the binary dump atom format to include columns information.
binary2txt showcases how to detect the new format by checking for
negative ntimestep values. It increases the binary file size
16 bytes per timestep.
2020-08-11 14:59:01 -04:00
7df8a63045
update phana tool for USER-PHONON from github
2020-07-29 10:48:04 -04:00
c5698ac994
Merge branch 'collected-small-fixes' of github.com:rbberger/lammps into collected-small-changes
2020-07-17 14:03:17 -04:00
b3060bc48e
add suppressions for googletest
2020-07-11 13:18:14 -04:00
8359a4384a
more OpenMPI suppressions
2020-07-11 13:17:51 -04:00
4b2c1f5edd
some more OpenMPI suppressions
2020-07-11 13:16:25 -04:00
1df59c4b95
change lammps2pdb.pl to only ignore the first line of a data file. whitespace fixes
2020-07-05 23:36:00 -04:00
0f094c2501
Add PyYAML to Fedora 32 container
2020-06-30 10:05:14 -04:00
af2e1bf7c6
Update Ubuntu 18.04 GPU container
2020-06-30 09:38:28 -04:00
21462ede4b
Simplify tool: git only stores executable bit
2020-06-26 17:03:10 -04:00
66271448ae
Merge pull request #2167 from Vsevak/master
...
Update GPU CMake and Makefile scripts for ROCm v3.5
2020-06-26 13:43:32 -04:00
f9a202288c
Add missing kmod package to AMD ROCm container
2020-06-26 13:09:16 -04:00
bdb4cc561c
add update README files
2020-06-26 11:11:59 -04:00
e6b3611c2d
Update ROCm container to version 3.5
2020-06-25 19:05:28 -04:00
8cec13a038
Add memory checker support in CMake
...
If ENABLE_TESTING is ON, you can now use memory checking tools to run the test
suite and check for memory leaks. By default CMake will try to find valgrind in
your path and set some default options.
To customize this behavior use the MEMORYCHECK_COMMAND and
MEMORYCHECK_COMMAND_OPTIONS variables. To run tests with the memory checker,
use the MemCheck action in ctest:
Run entire test suite:
ctest -T MemCheck
Run single test:
ctest -T MemCheck -R TESTNAME
Run test in verbose mode:
ctest -V -T MemCheck -R TESTNAME
2020-06-23 13:35:59 -04:00
95e79b2347
Keep file permissions while fixing whitespace issues
2020-06-16 07:19:19 -04:00
943d252403
Change regex to detect more whitespace errors
2020-06-16 07:11:31 -04:00
036b2bd82c
Add non-zero exit code on whitespace check failure
2020-06-16 07:06:37 -04:00
61235308f1
Add non-zero exit code on permission check failure
2020-06-16 07:05:15 -04:00
4a3d9afb54
Merge pull request #2154 from rbberger/coding_standard
...
Add utilities for checking code
2020-06-15 15:32:35 -04:00
9aee8d41bd
Merge branch 'master' into collected-small-changes
2020-06-15 12:12:45 -04:00
49982e22bf
Add check for permissions
2020-06-13 09:54:12 -04:00
e006286603
rather than forcing tcp communication for OpenMPI, we disable infiniband instead for better stability of tests
2020-06-13 01:40:53 -04:00
cf5fa3959c
Add first version of whitespace utility
2020-06-12 21:52:51 -04:00
cf5c748fb4
Merge branch 'master' into feature-cnt
2020-06-12 05:53:17 -04:00
016629252d
a few more tweaks needed for centos8 and fedora32
2020-06-08 19:18:01 -04:00
ac85071bc4
need one more step with ubuntu to allow enabling PPA repos
2020-06-08 16:08:03 -04:00
2668e3deb6
add manual installation of plumed library
2020-06-08 14:39:34 -04:00
a9d1932032
update singularity definition files to include kim-api packages
2020-06-07 16:11:26 -04:00
5827f69da5
OpenMPI's "sm" transport layer has gone from some newer versions. use "tcp" as lowest common denominator
2020-05-19 20:25:53 -04:00
ed43c1e22b
Merge branch 'master' into feature-cnt
2020-05-18 18:23:16 -04:00
e26be18b1e
update
2020-05-18 17:28:48 -04:00
eefeaf4d25
make OpenMPI only use shared memory comm by default and silence some warnings
2020-05-07 18:15:57 -04:00
d7650e8e02
no need to include googletest libs, we download and compile internally
2020-05-07 17:02:04 -04:00
4dce25d89e
update some defitions files and also include hack to indicate image type in prompt
2020-05-06 15:07:02 -04:00
db71b3b994
update singularity image defitions to include gtest and libyaml. drop f30
2020-05-06 00:02:04 -04:00
f9ba4b497f
Use ccache on Ubuntu by default
2020-05-01 08:01:17 -04:00
d9e0bc5d94
Add missing packages for legacy build
2020-05-01 05:55:03 -04:00
814f45d756
Add missing symlink
2020-04-30 18:25:25 -04:00
002c49737f
update definition for ubuntu20.04
2020-04-29 22:58:08 -04:00
e97bf005cb
include hdf5 and netcdf in more images
2020-04-29 22:36:33 -04:00
aad8659788
Reduce CUDA footprint in containers
2020-04-29 20:02:25 -04:00
633651fa56
Add valgrind, gdb to containers and clean caches
2020-04-29 17:32:19 -04:00
