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395 Commits

Author SHA1 Message Date
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
Axel Kohlmeyer 636a8aaef9
whitespace cleanup, mention pip install --user 2019-09-17 16:06:12 -04:00
Axel Kohlmeyer 4bbe4c73aa
whitespace cleanup 2019-09-10 09:38:44 -04:00
tanmoy.7989 91a1971977 added a line to tools/README and fixed the alphabetical ordering in docs 2019-09-09 02:04:59 -07:00
tanmoy.7989 f41a1f8303 vectorized in parts and made changes as suggested by evoyiatzis 2019-09-08 10:43:22 -07:00
tanmoy.7989 bbb0f5740e link to data.peptide was deleted by me by mistake. Now that it's re-added, I revoked (un-necessary) changes I made since to the in.peptide input script 2019-09-06 11:18:33 -07:00
Axel Kohlmeyer 82423ff4e0
re-add link to data.peptide file, which got deleted somehow 2019-09-06 13:25:31 -04:00
tanmoy.7989 4fdece59a5 (a)fixed bz2 import, (b)linked to data.peptide in examples/peptide, (c)added a runlog 2019-09-05 21:19:57 -07:00
tanmoy.7989 21699b89e0 python tool to reorder replica traj 2019-09-04 15:26:10 -07:00
Axel Kohlmeyer fd55d7d367
update list of known LAMMPS keywords 2019-06-11 11:15:04 -04:00
Axel Kohlmeyer 3d5db63381
minor cleanup 2019-06-11 10:36:04 -04:00
Vishnu V. Krishnan 239dfe163c
Simplify vim-files 
Resolves #1500
 2019-06-08 17:11:20 +05:30
julient31 11f223416c Commit JT 051319 
- added a cubic anisotropy in fix_precession_spin
- added associated doc and examples
- corrected neb/spin commands in doc/src/
- added tools/spin/ description
 2019-05-13 16:59:39 -06:00
Axel Kohlmeyer 0fac0e18d1
no need for libm or GSL to compile the interpolate code 2019-04-27 17:50:12 -04:00