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arm61
/
pylj
Teaching Utility for Classical Atomistic Simulation.
https://pythoninchemistry.org/pylj
MIT License
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20
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added interactive features to first_principles example notebook
#67
maximillian-dolan
closed
2 days ago
0
Create release.yml
#66
maximillian-dolan
closed
1 week ago
0
Changed forcefields to be class based
#65
maximillian-dolan
closed
1 week ago
1
Pylj class
#64
maximillian-dolan
closed
1 week ago
0
correcting LJ sigma epsilon energy
#63
maximillian-dolan
closed
1 week ago
0
Fixed continuous integration methods
#62
maximillian-dolan
closed
2 weeks ago
0
status of this project
#61
markgalassi
closed
2 weeks ago
1
adjusted into setup and update scripts so plt widget works
#60
maximillian-dolan
closed
3 weeks ago
0
changed jit to njit
#59
maximillian-dolan
closed
3 weeks ago
2
Documentation improvement
#58
arm61
opened
2 months ago
0
Improve object oriented nature of the code
#57
arm61
opened
2 months ago
0
Examples using pyodide.
#56
arm61
opened
2 months ago
1
Animations not working?
#55
markperri
opened
2 years ago
4
Add template/information for running notebook on mybinder
#54
Mi-chael
closed
3 years ago
1
Broken characters in examples
#53
Mi-chael
closed
3 years ago
2
Fixing examples Jupyter notebooks and adding Dockerfile
#52
fab4100
closed
3 years ago
3
Examples are broken
#51
arm61
closed
3 years ago
0
Move completely to numba jit
#50
arm61
opened
4 years ago
0
fixing appveyor
#49
arm61
closed
5 years ago
1
Building on https://github.com/arm61/pylj/pull/47
#48
arm61
closed
5 years ago
1
Fixed issue with Buckingham not working with dr arrays, added appropr…
#47
sansona
closed
5 years ago
5
Buckingham energy/force don't work for arrays
#46
sansona
closed
5 years ago
4
Updated forcefield tests with dr arrays and different constants
#45
sansona
closed
5 years ago
6
Mention black formatting in CONTRIBUTING.md
#44
arm61
closed
5 years ago
2
forcefield.py tests are lazy
#43
arm61
opened
5 years ago
2
Added sigma epsilon version of Lennard-Jones potential
#42
sansona
closed
5 years ago
23
Improve test coverage
#41
arm61
opened
5 years ago
0
Numba
#40
arm61
closed
5 years ago
1
Numba
#39
arm61
closed
5 years ago
0
include .cff citation file
#38
arm61
closed
5 years ago
1
Symmy596 master
#37
arm61
closed
5 years ago
1
Buckingham Potential
#36
symmy596
closed
5 years ago
1
implementation of constants is not well thought out
#35
arm61
closed
5 years ago
3
Adding bring your own forcefield docs
#34
arm61
closed
5 years ago
2
Update documentation to explain how best to write custom forcefields
#33
arm61
closed
5 years ago
0
Add sigma epsilon LJ potential
#32
arm61
closed
5 years ago
1
Add square-well potential
#31
arm61
closed
5 years ago
2
Add buckingham forcefield
#30
arm61
closed
5 years ago
3
Scaling of the particles
#29
arm61
opened
5 years ago
0
1.1
#28
arm61
closed
5 years ago
2
now passing flake8
#27
arm61
closed
5 years ago
1
resolved the bug in the msd calc
#26
arm61
closed
5 years ago
1
msd not accurate
#25
arm61
closed
5 years ago
0
Faster
#24
arm61
closed
5 years ago
1
Widget to control variables
#23
arm61
opened
5 years ago
0
update examples in keeping with issue #21
#22
arm61
closed
5 years ago
1
Example notebooks
#21
shivupa
closed
5 years ago
1
more tests
#20
arm61
closed
5 years ago
1
adding tests to pairwise
#19
arm61
closed
5 years ago
1
addition of pairwise python
#18
arm61
closed
5 years ago
3
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