865b159d16
update singularity definitions for readline 6/7 to have a pkg-config file
2020-10-14 15:06:57 -04:00
362fe700a5
remove static libraries for cross-compiler. not used with .dll version.
2020-10-09 13:26:52 -04:00
7a9b4ef0d4
include FFTW in MinGW cross-compiler libraries. Make static/dynamic explicit
2020-10-09 02:27:31 -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
b11b420b08
small doc update for singularity
2020-09-26 22:30:05 -04:00
08270c3498
update container descriptions
2020-09-24 02:17:26 -04:00
b878403aee
update a few more singularity container definitions for doc build requirements
2020-09-22 06:01:34 -04:00
dfd447f570
Add missing tools for PDF index build to containers
2020-09-19 23:07:24 -04:00
6a40eba2ae
Add Ubuntu 20.04 Intel OpenCL container
2020-09-04 15:03:53 -04:00
da0e60c173
Apply changes to remaining containers
2020-09-04 14:43:03 -04:00
f6abdf97c4
Remove -j in distribution container files
2020-09-04 14:28:03 -04:00
41a1c96e06
Update other GPU containers
2020-09-04 14:19:41 -04:00
3bdfbdcf09
Update Ubuntu 18.04 GPU container and add Ubuntu 20.04
2020-09-04 14:06:38 -04:00
60d25c2eea
Update Ubuntu 20.04 container
2020-09-04 11:54:08 -04:00
598819229b
Fix missing OpenKIM models for testing due to KIM-API packaging
2020-09-04 11:47:38 -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
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
f9a202288c
Add missing kmod package to AMD ROCm container
2020-06-26 13:09:16 -04:00
e6b3611c2d
Update ROCm container to version 3.5
2020-06-25 19:05:28 -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
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
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
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
867088dbd8
add packages to also allow a regular build not just cross-compilation
2020-04-28 01:12:31 -04:00
edd708dbce
fix command ordering issues with gpu image build
2020-04-27 17:17:33 -04:00
7b79b31018
remove latex support from accelerator image definitions
2020-04-27 15:17:45 -04:00
1aaf3ee03f
add new combined container for compiling with GPU support.
2020-04-27 15:14:02 -04:00
9f923c51f8
update singularity definition files for ubuntu variants to enable more LAMMPS build options and features
2020-04-21 12:07:34 -04:00
17fdf976b0
must force non-interactive setup
2020-04-12 01:35:41 -04:00
fa0cc2c217
update singularity definition files
2020-04-11 21:36:08 -04:00
98fcf83180
Checkout specific hipCUB version
2020-04-10 15:31:06 -04:00
e7a8de0368
Add container with both ROCm and CUDA
2020-04-09 13:28:56 -04:00
