v1.0.0
Important
Please be aware of the Api changes for the two following classes:
IonicLiquidTemplates
→ProtexTemplates
IonicLiquidSystem
→ProtexSystem
What's Changed
- added DrudeTemperatureReporter to reporter.py by @florianjoerg in #38
- Fix update bug by @florianjoerg in #45
- energy fix by @florianjoerg in #43
- Energy contributions by @florianjoerg in #44
- Energyreporter by @florianjoerg in #47
- Additions to PSF file writing by @florianjoerg in #48
- Topology problem by @florianjoerg in #42
- Meoh by @godenymarta in #40
- CI Test fixes by @florianjoerg in #50
- Use dummy atomtype by @florianjoerg in #49
- Improved Error Messages by @florianjoerg in #52
- Docs by @florianjoerg in #41
- scripts by @florianjoerg in #53
- Api changes by @florianjoerg in #54
Full Changelog: v0.2.0...v1.0.0