Quanty not reading FPLO 22.00 output

asked by Marius Retegan (2024/04/17 14:36)

As the title says, Quanty is stuck when calling `FileReadDresdenFPLO`. The FPLO output may have changed in the newer version.

Answers

, 2024/04/17 14:39

Hi Marius,

which version of Quanty do you use?

Maurits

, 2024/04/17 14:48

Hi Maurits,

I tried the 2022 version.

Best, Marius

, 2024/05/21 18:22

Hi Marius,

There was an update to FPLO in 2022, so if you are using the that version to generate your out.wan file you may need to apply the fix below. I found this in the programme for the 2022 workshop in Heidelberg (https://www.quanty.org/_media/workshop/heidelberg/october_2022/nio_dft_to_ligandfield.zip). 

 FPLO changed its version to 22 in September 2022. I was to late to check if everything
 still worked. Klaus corrected a typo that has been in the FPLO output for many years
 In order to read FPLO with Quanty you need to put the typo back for now. In the next
 release by the end of next month this will be corrected.
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 Please replace the word reciprocal by reciprocial in the file wan.out
 (only needed for the lowercase appearance (once))

Sincerely, Charles Cardot

, 2024/05/21 19:15

Hi Marius and Charles,

this is fixed for the code on git, i.e. if you use the latest develop branch you can read both the old and new FPLO output. A new binary version will be put online this summer

, 2024/05/22 16:26

Hi Charles and Maurits.

Thank you both for your comments. I will add that the current version of the Mathematica packages also struggles with FPLO 22 generated files.

Cheers, Marius

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