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Implement fixes and other preparations for 0.4.0 release

Jógvan Magnus Haugaard Olsen requested to merge release-0.4.0 into master

Description

Some fixes and other preparations for the 0.4.0 release. Specifically, this merge request will do the following if applied:

  • Bump requirement to Python 3.7
  • Modify the CI pipeline (add Python 3.9 job and make jobs interruptible)
  • Add daltools and loprop to requirements (even if not strictly needed for all functionality)
  • Skip ions when finding bonded fragments (small performane improvement)
  • Redistribute surplus charge for non-MFCC standard potential fragments
  • Raise exception when trying to read empty or non-existent Dalton LoProp output file
  • Prepare for the 0.4.0 release (change version and year in copyright headers, add Peter Reinholdt as coauthor, and some more minor adjustments)

Types of changes

  • Other
Edited by Jógvan Magnus Haugaard Olsen

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