772d270974
Merge pull request #2662 from evoyiatzis/master
...
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
...
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
...
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
...
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
...
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
...
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
...
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
f4a776d4c3
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11247 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-17 16:11:02 +00:00
44917aeac7
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10064 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-10 15:01:35 +00:00
f865058700
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8999 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-10-25 15:21:33 +00:00
6f4f134d4d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8630 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-08-13 22:13:06 +00:00
3524795784
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5335 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-11-29 15:33:35 +00:00
9e0598d918
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5323 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-11-24 21:27:39 +00:00
5d199c90cd
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5320 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-11-24 20:45:17 +00:00
509fe6fe17
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5319 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-11-24 20:40:51 +00:00
ab7699eecd
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5318 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-11-24 20:38:59 +00:00
3ed80aea4d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5317 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-11-24 20:38:34 +00:00
f27a73ad68
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5231 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-11-10 14:58:49 +00:00
86bd2b29f2
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5230 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-11-08 21:06:24 +00:00
