Skip to content
Navigation Menu
Toggle navigation
Sign in
Appearance settings
Platform
AI CODE CREATION
GitHub Copilot
Write better code with AI
GitHub Spark
Build and deploy intelligent apps
GitHub Models
Manage and compare prompts
MCP Registry
New
Integrate external tools
DEVELOPER WORKFLOWS
Actions
Automate any workflow
Codespaces
Instant dev environments
Issues
Plan and track work
Code Review
Manage code changes
APPLICATION SECURITY
GitHub Advanced Security
Find and fix vulnerabilities
Code security
Secure your code as you build
Secret protection
Stop leaks before they start
EXPLORE
Why GitHub
Documentation
Blog
Changelog
Marketplace
View all features
Solutions
BY COMPANY SIZE
Enterprises
Small and medium teams
Startups
Nonprofits
BY USE CASE
App Modernization
DevSecOps
DevOps
CI/CD
View all use cases
BY INDUSTRY
Healthcare
Financial services
Manufacturing
Government
View all industries
View all solutions
Resources
EXPLORE BY TOPIC
AI
Software Development
DevOps
Security
View all topics
EXPLORE BY TYPE
Customer stories
Events & webinars
Ebooks & reports
Business insights
GitHub Skills
SUPPORT & SERVICES
Documentation
Customer support
Community forum
Trust center
Partners
View all resources
Open Source
COMMUNITY
GitHub Sponsors
Fund open source developers
PROGRAMS
Security Lab
Maintainer Community
Accelerator
GitHub Stars
Archive Program
REPOSITORIES
Topics
Trending
Collections
Enterprise
ENTERPRISE SOLUTIONS
Enterprise platform
AI-powered developer platform
AVAILABLE ADD-ONS
GitHub Advanced Security
Enterprise-grade security features
Copilot for Business
Enterprise-grade AI features
Premium Support
Enterprise-grade 24/7 support
Pricing
Search or jump to...
Search code, repositories, users, issues, pull requests...
Search syntax tips
Provide feedback
Saved searches
Use saved searches to filter your results more quickly
Sign in
Sign up
Appearance settings
Resetting focus
You signed in with another tab or window.
Reload
to refresh your session.
You signed out in another tab or window.
Reload
to refresh your session.
You switched accounts on another tab or window.
Reload
to refresh your session.
Dismiss alert
{{ message }}
polysimtools
/
pysimm
Public
Notifications
You must be signed in to change notification settings
Fork
43
Star
104
Code
Issues
5
Pull requests
1
Actions
Projects
Security
0
Insights
Additional navigation options
Code
Issues
Pull requests
Actions
Projects
Security
Insights
Commits
Branch selector
stable
User selector
All users
All time
Commit History
Commits on Jun 26, 2022
switched optimisation method (fire -> cg)
AlleksD
authored
fb33814
Copy full SHA for fb33814
corrected path.join usage
AlleksD
authored
de3ad43
Copy full SHA for de3ad43
Merge pull request #27 from sibo/stable
Show description for b686519
AlleksD
authored
b686519
Copy full SHA for b686519
Commits on Jun 14, 2022
lammps install reference the Nov 2019 release
Show description for a308f01
sibo
authored
a308f01
Copy full SHA for a308f01
Delete Examples/14_rnd_walk_ladder directory
sibo
authored
441c398
Copy full SHA for 441c398
Merge branch 'polysimtools:stable' into stable
sibo
authored
5388663
Copy full SHA for 5388663
Commits on Jun 8, 2022
Delete Examples/12_rnd_walk_ladder directory
Show description for 649d735
AlleksD
authored
649d735
Copy full SHA for 649d735
Commits on May 24, 2022
getter of chemical element of a particle (if exists) is added
AlleksD
committed
2868089
Copy full SHA for 2868089
Commits on Mar 2, 2022
Merge pull request #30 from sibo/patch-2
Show description for 3922a7e
AlleksD
authored
3922a7e
Copy full SHA for 3922a7e
Merge pull request #31 from polysimtools/1.1.5-rc
Show description for 071c042
AlleksD
authored
071c042
Copy full SHA for 071c042
Merge branch 'stable' into 1.1.5-rc
AlleksD
authored
8b80249
Copy full SHA for 8b80249
Commits on Feb 28, 2022
Merge branch 'exmpls_cleanup' into '1.1.5-rc'
Show description for 08f44d4
Alexander Demidov
committed
08f44d4
Copy full SHA for 08f44d4
necessary bug fixes in Gasteiger implementation
AlleksD
committed
2438f63
Copy full SHA for 2438f63
Commits on Feb 8, 2022
Rollback LAMMPS version to Mar-2020
AlleksD
committed
e3861e6
Copy full SHA for e3861e6
Commits on Feb 7, 2022
Version # update
AlleksD
committed
4d35925
Copy full SHA for 4d35925
Commits on Jan 20, 2022
changed interaction with user's .bashrc file
AlleksD
committed
9a64aaa
Copy full SHA for 9a64aaa
Commits on Jan 19, 2022
minor code standard corrections
AlleksD
committed
7e28d37
Copy full SHA for 7e28d37
Commits on Jan 14, 2022
More consistent settings, fix some typos
AlleksD
committed
133dab7
Copy full SHA for 133dab7
Code cleanup
AlleksD
committed
52603b6
Copy full SHA for 52603b6
Code cleanup
AlleksD
committed
8a3613e
Copy full SHA for 8a3613e
Commits on Jan 13, 2022
np.matrix -> np.ndarray in all instances
AlleksD
committed
99fb90e
Copy full SHA for 99fb90e
Commits on Jan 12, 2022
default molecular geometry optimizer fire -> cg
AlleksD
committed
39c6bba
Copy full SHA for 39c6bba
moar Dockerfile improvements, making it running also in Jupyter-lab mode
AlleksD
committed
093b696
Copy full SHA for 093b696
Commits on Jan 6, 2022
Restructured Dockerfile with updated versions of simulation programs
AlleksD
committed
2741128
Copy full SHA for 2741128
scipy added
AlleksD
committed
df56b01
Copy full SHA for df56b01
examples cleanup and shorten their length (where possible)
AlleksD
committed
8a2a4dc
Copy full SHA for 8a2a4dc
Commits on Jan 4, 2022
changed depreciated as_dcm() to as_matrix()
sibo
authored
4c370c0
Copy full SHA for 4c370c0
Commits on Dec 31, 2021
Rename Examples/12_rnd_walk_ladder/run.py to Examples/14_rnd_walk_ladder/run.py
Show description for 2014e4f
sibo
authored
2014e4f
Copy full SHA for 2014e4f
Rename Examples/12_rnd_walk_ladder/pim_unit.lmps to Examples/14_rnd_walk_ladder/pim_unit.lmps
Show description for 860a30a
sibo
authored
860a30a
Copy full SHA for 860a30a
Update NbTMS_H2_tacticity.py
Show description for 1e3d100
sibo
authored
1e3d100
Copy full SHA for 1e3d100
Merge branch 'polysimtools:stable' into stable
sibo
authored
49b6243
Copy full SHA for 49b6243
Commits on Dec 14, 2021
Recover the lost restart logic in MC-MD app.
AlleksD
committed
746dc5d
Copy full SHA for 746dc5d
Commits on Nov 17, 2021
Update README.md
AlleksD
authored
e50e734
Copy full SHA for e50e734
Typos in main README.md
Alexander Demidov
committed
1637524
Copy full SHA for 1637524
Update README.md
Alexander Demidov
committed
246965d
Copy full SHA for 246965d
Pagination
Previous
Next
You can’t perform that action at this time.