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408 Commits

Author SHA1 Message Date
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
Axel Kohlmeyer c8481e620d
set C locale 2020-04-02 19:41:00 -04:00
Axel Kohlmeyer d4fbeccb2b
add latex support 2020-04-02 19:40:29 -04:00
Axel Kohlmeyer 2ef4c4166d
update container definitions for building documentation 2020-04-02 17:48:17 -04:00
Axel Kohlmeyer a9dad3d46c
test for PDFLaTeX and update README 2020-04-02 14:31:47 -04:00
Axel Kohlmeyer 9397e11c6f
fix issue in README file 2020-04-02 13:29:37 -04:00
Axel Kohlmeyer 2de7e90e58
add Fedora 30 definition and update README file 2020-04-01 20:21:30 -04:00
Axel Kohlmeyer 927b1b05e5
ignore singularity container files in the entire repo 2020-04-01 20:08:00 -04:00
Richard Berger 0cf48c37e1 Add NVIDIA Singularity container 2020-04-01 17:41:40 -04:00
Richard Berger 03988a9048 Add ROCm Singularity container 2020-04-01 17:29:07 -04:00
Richard Berger ccdf010ef0 Add Intel OpenCL Singularity container 2020-04-01 17:08:40 -04:00
Richard Berger dbdce3946b Update/Sync singularity container definition for Ubuntu 18.04 2020-04-01 16:35:00 -04:00
Axel Kohlmeyer 2714fad178
Merge branch 'master' into collected-small-changes 
# Conflicts:
#	doc/src/Build_development.rst
 2020-03-18 20:59:16 -04:00
Eisuke Kawashima ca1e1e2dff
Convert British spelling to American 2020-03-18 23:09:23 +09:00
Axel Kohlmeyer 5109b7f1b1
correct incorrect spelling correction 2020-03-17 20:45:52 -04:00
Axel Kohlmeyer 1d8e9ca014
include gcc sanitizer libraries 2020-03-17 18:53:28 -04:00
Axel Kohlmeyer 6f6855e831
do not advertise multiple targets in cmbuild wrapper 2020-03-17 15:57:33 -04:00
Axel Kohlmeyer 5779731da3
provide cmbuild wrapper script for cmake. document it and add some improvements to CMake build docs 2020-03-17 13:04:38 -04:00
Eisuke Kawashima 649a8cc01a
Fix typo 2020-03-14 13:57:48 +09:00
Axel Kohlmeyer 22288e06b7
Merge branch 'master' into fix-compiler-warnings 2019-10-25 14:07:50 -04:00
Richard Berger 648799ef5e Add PowerTools repo for CentOS8 Singularity definition 
Some packages were moved into a PowerTools repo in RHEL8/CentOS8.
 2019-10-22 11:22:34 -04:00
Axel Kohlmeyer 054766a380
include info about ready-to-use images uploaded to the singularity library 2019-10-21 14:54:30 +02:00
Axel Kohlmeyer 5200d60dd3
update singularity definition files 2019-10-21 11:29:08 +02:00
Axel Kohlmeyer b4b071ee60
modernize fortran code in eam_database to replace features no longer allowed in fortran 2018 2019-10-21 03:12:17 -04:00
Axel Kohlmeyer 27d3d44297
step version number, year, and changelog to reflect fixed bug. 2019-10-17 09:30:08 -04:00
Axel Kohlmeyer 645df22eb9
fix incorrect order of commandline flags in example 2019-10-15 16:36:50 +02:00
Axel Kohlmeyer e4bbfc992b
Singularity definition files for compiling LAMMPS 2019-10-15 16:22:08 +02:00
Axel Kohlmeyer d4dbc32ba2
Merge pull request #1672 from akohlmey/dump-with-unit 
Add ITEM: UNITS line to native text format dumps
 2019-09-19 10:31:13 -04:00
Axel Kohlmeyer eab66f27fd
Merge pull request #1681 from akohlmey/collected-small-fixes 
Collected small changes for next patch release
 2019-09-19 10:27:54 -04:00
Axel Kohlmeyer c26c8aca4f
get rid of (evil) tabs and trailing whitespace in bundled Pizza.py components 2019-09-19 07:34:27 -04:00
Axel Kohlmeyer 28b634f20d
some more whitespace cleanup 2019-09-17 16:10:32 -04:00
Axel Kohlmeyer fd63b08f99
Merge branch 'reorder_remd_traj' of github.com:tanmoy7989/lammps into reorder_remd_traj 
# Conflicts:
#	tools/replica/reorder_remd_traj.py
 2019-09-17 16:09:13 -04:00