Final BEEP version with QCPortal v0.15

This is the final BEEP release with the old QCPortal version 0.15. Everything has been prepared for the migration to the new QCPortal version. New adapter module was created that isolates the server calls from the workflow.

v0.5.2: Merge pull request #12 from stvogt/beep_bug_fix

Made the workflows more robust and included several small bug fixes

Minor changes and bugfixes

Merge pull request #11 from stvogt/debug_be_hess

Minor changes in the launch_be_hess.py workflow

v0.5.0: Merge pull request #8 from stvogt/update_be

New Binding energy and Hessian computation workflow with more capabilities

v0.4.0

What's Changed

• Added better unrestricted method integration by @stvogt in #5
• Benchmark Worflows by @stvogt in #7

Full Changelog: v0.3.0...v0.4.0

v0.3.0

New sampling procedure and more efficient binding site search

New improved sampling procedure

I Improved the sampling procedure to make it more consistent and reduce failed optimizations.

Initial release

Uploaded the initial software