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
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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
13cf357f66
document in README, that msi2lmp is now build alongside LAMMPS
2019-04-07 00:47:10 -04:00
d6a918f4fd
Merge pull request #1270 from akohlmey/get-moltemplate-from-web
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Replace bundled moltemplate distribution with installation instructions only
2019-01-31 22:58:31 +01:00
f96f98241c
replace outdated moltemplate distribution with README explaining how to install the latest version
2019-01-03 00:39:58 -05:00
980f7e3b36
Merge branch 'collected-small-changes' into collected-post-stable-patches
2018-12-16 20:41:02 -05:00
5508438ba1
make included Pizza.py code for reading dumps compatible with python 2.7
2018-12-16 18:30:44 -05:00
e86b933862
remove meam and reax from documentation
2018-12-10 14:38:25 -05:00
dedc6cf20c
remove obsolete reax tools and rename pair_meam.txt to pair_meamc.txt
2018-12-10 14:16:08 -05:00
6f7b052e24
update comments and remove commented code
2018-11-19 16:38:25 -05:00
9b401b6ed0
fix topology parsing
2018-11-20 06:22:32 +09:00
ab8215a669
remove dead code
2018-11-09 01:09:31 -05:00
fe04147ee0
fix typo
2018-11-09 01:09:22 -05:00
7ed6cab040
do not generate illegal dihedrals, e.g. from 3-membered rings
2018-11-05 20:35:43 -05:00
50fe209782
mention -*- cookie for switching emacs modes and clarify file pattern text
2018-07-31 10:24:36 +02:00
a00d7becc3
emacs: Major readme update and refactor
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Also update the license and switch to GPL v2 like lammps
2018-07-30 20:51:28 +05:30
2c9e96be11
emacs: Stop forcing filename patterns
2018-07-30 19:58:18 +05:30
82fc3b99d9
emacs: Update mode file
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This is a squashed commit including the following changes:
1) Update mode header
2) Clean up white-space
3) Fix free variable warning
4) Add proper file ending stuff
5) Rename to keep conventional naming scheme
6) Updates to the readme
7) Update to conform to `package-lint` criteria
8) Add license header
9) Add in-file instructions
2018-07-30 19:37:01 +05:30
7abc960d39
import moltemplate 2.8.6 from andrew jewett
2018-06-28 08:18:35 -04:00
9c3296aad2
Tools/Matlab: Allow to read LAMPPS output field
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Some output fields have attributes attached on the same
line. e.g. "ITEM: BOX BOUNDS pp pp pp". This patch replaced all
the strcmpi to strncmpi in order to limit the number of character
compared with LAMPPS outputs.
Signed-off-by: Yossi Eliaz <eliaz123@gmail.com >
2018-03-12 13:45:13 -05:00
54dc73c771
correctly compute adjusted box lengths for triclinic boxes. code taken from topotools
2018-02-19 14:06:26 +01:00
7bd089aa6d
fix typo
2018-02-19 14:05:50 +01:00
b220b647d4
Update error.cpp
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When compiling with g++ (GCC) 4.4.7 20120313 (Red Hat 4.4.7-18) an error occurs:
error.cpp: In member function ‘void Error::generate_error(unsigned int, std::string, std::string)’:
error.cpp:146: error: ‘exit’ was not declared in this scope
The fix is to include the #include <cstdlib> where the exit() function is decleared in the error.cpp file
2018-02-16 10:49:08 +01:00
9fd1e47968
ignore generated/copied files
2018-01-28 06:24:03 -05:00
6753977837
recreate 1ac7 input deck with up to date tools and LAMMPS binary.
2018-01-28 06:23:09 -05:00
031812b2bf
recreate 1gb1 input deck with CMAP included.
2018-01-28 06:22:03 -05:00
ba68548e38
clarify ch2lmp commands purpose in tools section
2018-01-28 06:19:33 -05:00
