24a4ff78b6
python: update examples and docs
2024-12-12 23:27:07 -07:00
3c4b0a0c04
expand homepage checker tool to check a few more folders and apply updates
2022-10-24 10:58:39 -04:00
bc6e42a610
add more extensive whitespace checking for fortran and unittests
2022-10-04 04:11:39 -04:00
eebe07ae73
replace with symbolic links
2022-08-20 20:12:49 -04:00
d0a37644b7
remove redundant copies of pizza.py files
2022-08-20 20:12:31 -04:00
8d6b62d936
sync
2022-08-20 11:14:45 -04:00
7b9b056c98
make dump.py files consistent and improve python 2/3 portability
2022-08-18 06:34:49 -04:00
2b126a00b1
update Pizza.py URLs
2022-07-29 19:23:23 -04:00
3376f3daa8
Remove unused import
2021-10-26 16:48:57 -04:00
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
...
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
