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
e53e443e21
add singularity description file for Ubuntu 20.04 LTS
2020-04-02 21:52:20 -04:00
c8481e620d
set C locale
2020-04-02 19:41:00 -04:00
d4fbeccb2b
add latex support
2020-04-02 19:40:29 -04:00
2ef4c4166d
update container definitions for building documentation
2020-04-02 17:48:17 -04:00
a9dad3d46c
test for PDFLaTeX and update README
2020-04-02 14:31:47 -04:00
9397e11c6f
fix issue in README file
2020-04-02 13:29:37 -04:00
2de7e90e58
add Fedora 30 definition and update README file
2020-04-01 20:21:30 -04:00
927b1b05e5
ignore singularity container files in the entire repo
2020-04-01 20:08:00 -04:00
0cf48c37e1
Add NVIDIA Singularity container
2020-04-01 17:41:40 -04:00
03988a9048
Add ROCm Singularity container
2020-04-01 17:29:07 -04:00
ccdf010ef0
Add Intel OpenCL Singularity container
2020-04-01 17:08:40 -04:00
dbdce3946b
Update/Sync singularity container definition for Ubuntu 18.04
2020-04-01 16:35:00 -04:00
2714fad178
Merge branch 'master' into collected-small-changes
...
# Conflicts:
# doc/src/Build_development.rst
2020-03-18 20:59:16 -04:00
ca1e1e2dff
Convert British spelling to American
2020-03-18 23:09:23 +09:00
5109b7f1b1
correct incorrect spelling correction
2020-03-17 20:45:52 -04:00
1d8e9ca014
include gcc sanitizer libraries
2020-03-17 18:53:28 -04:00
6f6855e831
do not advertise multiple targets in cmbuild wrapper
2020-03-17 15:57:33 -04:00
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
649a8cc01a
Fix typo
2020-03-14 13:57:48 +09:00
22288e06b7
Merge branch 'master' into fix-compiler-warnings
2019-10-25 14:07:50 -04:00
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
054766a380
include info about ready-to-use images uploaded to the singularity library
2019-10-21 14:54:30 +02:00
5200d60dd3
update singularity definition files
2019-10-21 11:29:08 +02:00
b4b071ee60
modernize fortran code in eam_database to replace features no longer allowed in fortran 2018
2019-10-21 03:12:17 -04:00
27d3d44297
step version number, year, and changelog to reflect fixed bug.
2019-10-17 09:30:08 -04:00
645df22eb9
fix incorrect order of commandline flags in example
2019-10-15 16:36:50 +02:00
e4bbfc992b
Singularity definition files for compiling LAMMPS
2019-10-15 16:22:08 +02:00
d4dbc32ba2
Merge pull request #1672 from akohlmey/dump-with-unit
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Add ITEM: UNITS line to native text format dumps
2019-09-19 10:31:13 -04:00
eab66f27fd
Merge pull request #1681 from akohlmey/collected-small-fixes
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Collected small changes for next patch release
2019-09-19 10:27:54 -04:00
c26c8aca4f
get rid of (evil) tabs and trailing whitespace in bundled Pizza.py components
2019-09-19 07:34:27 -04:00
28b634f20d
some more whitespace cleanup
2019-09-17 16:10:32 -04:00
fd63b08f99
Merge branch 'reorder_remd_traj' of github.com:tanmoy7989/lammps into reorder_remd_traj
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# Conflicts:
# tools/replica/reorder_remd_traj.py
2019-09-17 16:09:13 -04:00
636a8aaef9
whitespace cleanup, mention pip install --user
2019-09-17 16:06:12 -04:00
4bbe4c73aa
whitespace cleanup
2019-09-10 09:38:44 -04:00
91a1971977
added a line to tools/README and fixed the alphabetical ordering in docs
2019-09-09 02:04:59 -07:00
f41a1f8303
vectorized in parts and made changes as suggested by evoyiatzis
2019-09-08 10:43:22 -07:00
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
82423ff4e0
re-add link to data.peptide file, which got deleted somehow
2019-09-06 13:25:31 -04:00
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
21699b89e0
python tool to reorder replica traj
2019-09-04 15:26:10 -07:00
fd55d7d367
update list of known LAMMPS keywords
2019-06-11 11:15:04 -04:00
3d5db63381
minor cleanup
2019-06-11 10:36:04 -04:00
239dfe163c
Simplify vim-files
...
Resolves #1500
2019-06-08 17:11:20 +05:30
11f223416c
Commit JT 051319
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- 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
0fac0e18d1
no need for libm or GSL to compile the interpolate code
2019-04-27 17:50:12 -04:00
7c3f619e13
Commit JT 042519
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- moved examples/SPIN/gneb/interpolate/ toward
tools/spin/interpolate/gneb
- added gneb in the command files in doc/src
- modified the error messages in neb_spin.h/cpp
2019-04-25 09:18:33 -06:00
