Opensmog

Latest version: v1.1.1

Safety actively analyzes 681775 Python packages for vulnerabilities to keep your Python projects secure.

Scan your dependencies

1.1.1

**Main Changes:**

- Simplified handling of energy minimization steps
- Introduced modifications to ensure compatibility with OpenMM 7.7.0
- Introduced changes to reporters to ensure consistent units
- Allow static cutoffs to be defined by SMOG 2 XML files
- Added support for additional integrators
- Integrated OpenSMOG-check within OpenSMOG distribution

**Minor Changes:**

- Added more error messaging to catch common mistakes
- Improved accessibility of help option
- Introduced changes to splash message

1.1.0-docs
Adding new features:

- Custom Nonbonded interactions are now available using the XML file from SMOG2.
- Expand the trajectory file formats.
- Improving the Notes and Error messages.

**Full Changelog**: https://github.com/smog-server/OpenSMOG/compare/v1.1.0...1.1.0-docs

1.1.0

1.0.4-docs

1.0.4

- Fixed a bug when the log file was printing the precision type when CPU platform was selected;
- Logfile is now backed up to avoid overwriting;

1.0.3

0.0.2

Links

Releases

© 2024 Safety CLI Cybersecurity Inc. All Rights Reserved.