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Bugfix for PM7-TS and optimization, GUI clean up for CI calculations. #137

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merged 2 commits into from
Aug 21, 2024
Merged

Bugfix for PM7-TS and optimization, GUI clean up for CI calculations. #137

merged 2 commits into from
Aug 21, 2024

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paulsaxe
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  • Calculations using PM7-TS do not write information to the AUX file, so added code to get the energy from the output file.
  • For optimizations, the option for the frequency of calculating the force constants and the maximum radius of convergence were missing from the GUI for the EF method. The frequency also was not being correctly handled in the input to MOPAC.
  • The GUI for using CI calculations was cleaned up.

@paulsaxe
Forgot to save file....
350a82d
@paulsaxe
Bugfix for PM7-TS and optimization, GUI clean up for CI calculations.
b130b15 
* Calculations using PM7-TS do not write information to the AUX file, so added code to
  get the energy from the output file.
* For optimizations, the option for the frequency of calculating the force constants
  and the maximum radius of convergence were missing from the GUI for the EF
  method. The frequency also was not being correctly handled in the input to MOPAC.
* The GUI for using CI calculations was cleaned up.
@paulsaxe paulsaxe added bug Something isn't working enhancement New feature or request labels Aug 21, 2024
@paulsaxe paulsaxe requested a review from seamm August 21, 2024 23:46
seamm
seamm approved these changes Aug 21, 2024
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LGTM

@seamm seamm merged commit 03ccbc5 into main Aug 21, 2024
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@seamm seamm seamm approved these changes

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@paulsaxe @seamm