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67 Commits

Author SHA1 Message Date
Axel Kohlmeyer 362fe700a5
remove static libraries for cross-compiler. not used with .dll version. 2020-10-09 13:26:52 -04:00
Axel Kohlmeyer 7a9b4ef0d4
include FFTW in MinGW cross-compiler libraries. Make static/dynamic explicit 2020-10-09 02:27:31 -04:00
Axel Kohlmeyer c08089c1a7
add missing pkg-config file for readline 2020-10-03 22:35:58 -04:00
Axel Kohlmeyer 4520eef1b0
include readline support to be ready for LAMMPS-Shell 2020-10-03 22:05:52 -04:00
Axel Kohlmeyer b11b420b08
small doc update for singularity 2020-09-26 22:30:05 -04:00
Axel Kohlmeyer 08270c3498
update container descriptions 2020-09-24 02:17:26 -04:00
Axel Kohlmeyer b878403aee
update a few more singularity container definitions for doc build requirements 2020-09-22 06:01:34 -04:00
Richard Berger dfd447f570
Add missing tools for PDF index build to containers 2020-09-19 23:07:24 -04:00
Richard Berger 6a40eba2ae
Add Ubuntu 20.04 Intel OpenCL container 2020-09-04 15:03:53 -04:00
Richard Berger da0e60c173
Apply changes to remaining containers 2020-09-04 14:43:03 -04:00
Richard Berger f6abdf97c4
Remove -j in distribution container files 2020-09-04 14:28:03 -04:00
Richard Berger 41a1c96e06
Update other GPU containers 2020-09-04 14:19:41 -04:00
Richard Berger 3bdfbdcf09
Update Ubuntu 18.04 GPU container and add Ubuntu 20.04 2020-09-04 14:06:38 -04:00
Richard Berger 60d25c2eea
Update Ubuntu 20.04 container 2020-09-04 11:54:08 -04:00
Richard Berger 598819229b
Fix missing OpenKIM models for testing due to KIM-API packaging 2020-09-04 11:47:38 -04:00
Richard Berger 64d3be27a6
Add zstd to containers 2020-09-04 11:46:40 -04:00
Richard Berger 7ea4177626
Set Plumed version to 2.6.1 2020-09-04 11:41:44 -04:00
Richard Berger 0f094c2501
Add PyYAML to Fedora 32 container 2020-06-30 10:05:14 -04:00
Richard Berger af2e1bf7c6
Update Ubuntu 18.04 GPU container 2020-06-30 09:38:28 -04:00
Richard Berger f9a202288c
Add missing kmod package to AMD ROCm container 2020-06-26 13:09:16 -04:00
Richard Berger e6b3611c2d
Update ROCm container to version 3.5 2020-06-25 19:05:28 -04:00
Axel Kohlmeyer 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
Axel Kohlmeyer 016629252d
a few more tweaks needed for centos8 and fedora32 2020-06-08 19:18:01 -04:00
Axel Kohlmeyer ac85071bc4
need one more step with ubuntu to allow enabling PPA repos 2020-06-08 16:08:03 -04:00
Axel Kohlmeyer 2668e3deb6
add manual installation of plumed library 2020-06-08 14:39:34 -04:00
Axel Kohlmeyer a9d1932032
update singularity definition files to include kim-api packages 2020-06-07 16:11:26 -04:00
Axel Kohlmeyer 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
Axel Kohlmeyer eefeaf4d25
make OpenMPI only use shared memory comm by default and silence some warnings 2020-05-07 18:15:57 -04:00
Axel Kohlmeyer d7650e8e02
no need to include googletest libs, we download and compile internally 2020-05-07 17:02:04 -04:00
Axel Kohlmeyer 4dce25d89e
update some defitions files and also include hack to indicate image type in prompt 2020-05-06 15:07:02 -04:00
Axel Kohlmeyer db71b3b994
update singularity image defitions to include gtest and libyaml. drop f30 2020-05-06 00:02:04 -04:00
Richard Berger f9ba4b497f Use ccache on Ubuntu by default 2020-05-01 08:01:17 -04:00
Richard Berger d9e0bc5d94 Add missing packages for legacy build 2020-05-01 05:55:03 -04:00
Richard Berger 814f45d756 Add missing symlink 2020-04-30 18:25:25 -04:00
Axel Kohlmeyer 002c49737f
update definition for ubuntu20.04 2020-04-29 22:58:08 -04:00
Axel Kohlmeyer e97bf005cb
include hdf5 and netcdf in more images 2020-04-29 22:36:33 -04:00
Richard Berger aad8659788 Reduce CUDA footprint in containers 2020-04-29 20:02:25 -04:00
Richard Berger 633651fa56 Add valgrind, gdb to containers and clean caches 2020-04-29 17:32:19 -04:00
Richard Berger 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
Richard Berger 82b1fc717f Add missing python36 and hdf5-devel to CentOS containers 2020-04-29 16:46:22 -04:00
Axel Kohlmeyer 867088dbd8
add packages to also allow a regular build not just cross-compilation 2020-04-28 01:12:31 -04:00
Axel Kohlmeyer edd708dbce
fix command ordering issues with gpu image build 2020-04-27 17:17:33 -04:00
Axel Kohlmeyer 7b79b31018
remove latex support from accelerator image definitions 2020-04-27 15:17:45 -04:00
Axel Kohlmeyer 1aaf3ee03f
add new combined container for compiling with GPU support. 2020-04-27 15:14:02 -04:00
Axel Kohlmeyer 9f923c51f8
update singularity definition files for ubuntu variants to enable more LAMMPS build options and features 2020-04-21 12:07:34 -04:00
Axel Kohlmeyer 17fdf976b0
must force non-interactive setup 2020-04-12 01:35:41 -04:00
Axel Kohlmeyer fa0cc2c217
update singularity definition files 2020-04-11 21:36:08 -04:00
Richard Berger 98fcf83180 Checkout specific hipCUB version 2020-04-10 15:31:06 -04:00
Richard Berger e7a8de0368 Add container with both ROCm and CUDA 2020-04-09 13:28:56 -04:00
Axel Kohlmeyer e53e443e21
add singularity description file for Ubuntu 20.04 LTS 2020-04-02 21:52:20 -04:00