88c8d1a3c6
rename "minimal" preset to "basic"
2021-06-30 20:39:17 -04:00
a1194e89d5
Remove unused sys.path
2021-06-02 13:17:08 -04:00
249a2a6783
Sync copies of pizza
2021-06-02 13:09:52 -04:00
41d289e2b0
Keep Python 2 code path
2021-06-02 11:18:00 -04:00
5fe890679c
Remove pypar and non-functional commented code
2021-06-02 11:07:18 -04:00
0aaad39233
Remove MPI comments in gui.py
2021-06-01 18:10:47 -04:00
400b55e6d5
Remove mentions of Pypar
2021-06-01 17:51:06 -04:00
6c86abc3b3
Use default matplotlib engine and use pause for animation
2021-06-01 16:59:00 -04:00
313389c0ad
Correct title in gnuplot graph
2021-06-01 16:57:37 -04:00
62675e6e2b
Minor fixes in pizza tools
2021-06-01 16:57:19 -04:00
2e6a0112d3
update URLs in some more files
2021-05-24 16:19:37 -04:00
63ecb77303
fix some more URLs
2021-05-24 15:38:27 -04:00
772d270974
Merge pull request #2662 from evoyiatzis/master
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Addition of a PyLammps script to compute elastic constants using OpenKIM
2021-03-19 13:43:19 -04:00
945ecd1f1c
Update kim commands
2021-03-19 13:23:15 -04:00
ecbb75ff3c
removing parentheses from mass dictionary
2021-03-17 12:30:02 +01:00
05d6c1e757
Update python/examples/pylammps/elastic/elastic.py
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Co-authored-by: Richard Berger <richard.berger@temple.edu >
2021-03-17 10:37:39 +01:00
611eb306be
Update python/examples/pylammps/elastic/elastic.py
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Co-authored-by: Richard Berger <richard.berger@temple.edu >
2021-03-17 10:37:24 +01:00
5e3ddb6986
Use stable branch for checkout
2021-03-16 16:36:34 -04:00
45b01aba0c
Update Jupyter notebooks
2021-03-16 15:18:07 -04:00
32a2ee6dc2
Update mc.ipynb
2021-03-16 14:38:26 -04:00
e9e1a96335
Update simply.ipynb
2021-03-16 14:22:26 -04:00
b4633bc2b2
Update PyLammps examples README
2021-03-16 11:49:24 -04:00
a1d8e21b04
Add files via upload
2021-03-16 13:14:20 +01:00
6f07564a92
Create README
2021-03-16 13:13:45 +01:00
1afb355d09
Limit int types to LAMMPS_INT and LAMMPS_INT64
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Keep LAMMPS_TAGINT and LAMMPS_BIGINT internal to LAMMPS.
An external caller now only needs to distinguish between 32 and 64bit
integers, doubles and C strings.
2020-09-18 12:05:37 -04:00
b4a1c9c24c
Update examples
2020-09-17 17:08:13 -04:00
e6703019bc
Update examples to use Python API constants
2020-09-16 16:10:43 -04:00
ca1e1e2dff
Convert British spelling to American
2020-03-18 23:09:23 +09:00
649a8cc01a
Fix typo
2020-03-14 13:57:48 +09:00
d14c16a47c
a few new lib interface methods
2018-03-23 13:34:22 -06:00
a1bb877d55
correct commented out MPI examples
2018-03-07 11:17:03 -05:00
d3169eeab3
Remove Make.py reference in PyLammps examples
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Also fixes some regressions due to command syntax changes
2017-07-31 13:56:20 -06:00
cda8213892
Added Python matplotlib plot example
2017-03-16 01:41:28 -04:00
ef940d226c
Improve Python 3 compatibility of pizza tools and simplify read_snapshot code
2017-03-16 01:38:05 -04:00
36da9223ec
Fix dump cfg in vizplotgui_atomeye.py example
2017-03-15 22:55:51 -04:00
eb29ef32b1
Fix space/tab error in pizza/gl.py
2017-03-15 22:43:00 -04:00
29550d472d
Fix dump cfg in viz_atomeye.py example
2017-03-15 22:31:14 -04:00
d6800405a5
Fix more typos in examples
2017-03-07 00:57:23 -05:00
2383c31f15
Created PyLammps documentation
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Based on material presented during MD Workshop at Temple University in
August 2016.
2016-11-18 23:58:57 -07:00
d9891abdf4
new library functions
2016-10-27 09:34:04 -06:00
d3406df6a0
Updated instructions in IPython notebooks
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Make.py is now used to enable exceptions support
2016-09-21 12:07:59 -04:00
a4c8c9b1f9
Strip IPython notebooks of output
2016-09-21 11:35:00 -04:00
f1183cb97c
Remove old copies of IPython notebooks
2016-09-21 11:28:15 -04:00
5cdc48dd0c
Update ipython example to show interface usage
2016-09-14 16:26:19 -04:00
7dc6873c51
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15360 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-22 22:59:39 +00:00
778f4d338c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15358 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-22 22:57:54 +00:00
87a47d8b99
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14330 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-12-09 21:33:03 +00:00
6eed163c7b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14327 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-12-09 21:09:58 +00:00
e000e4a04f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14326 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-12-09 21:09:50 +00:00
87d0ff963b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12098 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-06-06 23:44:49 +00:00
