c235cbee71
sync with lammps-testing and update plumed version consistently.
2022-09-11 01:07:22 -04:00
c03cdfdf60
Add libyaml-cpp dev package
2021-12-01 14:00:08 -05:00
ff919af3ef
Update container bundled PLUMED to v2.7.3
2021-12-01 11:39:05 -05:00
5c1fa54750
Update more definition files
2021-09-08 18:11:40 -04:00
c08089c1a7
add missing pkg-config file for readline
2020-10-03 22:35:58 -04:00
4520eef1b0
include readline support to be ready for LAMMPS-Shell
2020-10-03 22:05:52 -04:00
64d3be27a6
Add zstd to containers
2020-09-04 11:46:40 -04:00
7ea4177626
Set Plumed version to 2.6.1
2020-09-04 11:41:44 -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
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
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
d9e0bc5d94
Add missing packages for legacy build
2020-05-01 05:55:03 -04:00
e97bf005cb
include hdf5 and netcdf in more images
2020-04-29 22:36:33 -04:00
633651fa56
Add valgrind, gdb to containers and clean caches
2020-04-29 17:32:19 -04:00
8235c48f49
Avoid errors due to host Lmod in containers
...
These changes ensure that environment variables that are automatically passed
to the container don't interfere with Lmod inside of the container. The previous
implementation would not take care of sticky packages from the outside and Lmod
would try to reload them.
Note that Lmod defines the 'module' bash function, which doesn't propagate to
the final shell when using 'singularity shell'. If the 'module' command is needed
a login shell needs to be launched:
$ singularity exec <CONTAINER> bash -l
2020-04-29 17:01:55 -04:00
82b1fc717f
Add missing python36 and hdf5-devel to CentOS containers
2020-04-29 16:46:22 -04:00
fa0cc2c217
update singularity definition files
2020-04-11 21:36:08 -04:00
2ef4c4166d
update container definitions for building documentation
2020-04-02 17:48:17 -04:00
5200d60dd3
update singularity definition files
2019-10-21 11:29:08 +02:00
e4bbfc992b
Singularity definition files for compiling LAMMPS
2019-10-15 16:22:08 +02:00
