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@JayTheDog JayTheDog released this 10 Jun 13:23
· 38 commits to main since this release
v.5.0.3
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Learn about vigilant mode.

Maintenance and bugfix release. First updates on appearances and information of the program.

Calculation of the molecular radius important to the CID module is redesigned. The arvo.f file, causing bugs (#2), is now obsolete. This results in a better description of the radii and increases the number of collisions for the automatic general activation run-type (fullauto). This has to be considered when comparing to older versions.

Overall:

  • Fixed issue with EI module production runs not stopping 🪲
  • Updated license information
  • Implemented citation information
  • Updated program parameter output

CID module:

  • Redesigned the molecular radii calculation. 🪲
  • Cleaned up output information, collision information, after-collision information
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