Search results

Support for windows

enhancementNew feature or requestNew feature or request

tcutility.jobs

Status: Open.

#495 In TheoChem-VU/TCutility;

· YHordijk opened on Oct 18, 2025

Change absolute path to tilde in submission script

Status: Open.

#480 In TheoChem-VU/TCutility;

· SEBeutick opened on Aug 12, 2025

Add support for EDA calculations using ORCA

enhancementNew feature or requestNew feature or request

tcutility.jobs

Status: Open.

#478 In TheoChem-VU/TCutility;

· YHordijk opened on Aug 8, 2025

Improvements to the cite module

enhancementNew feature or requestNew feature or request

tcutility.cite

Status: Open.

#477 In TheoChem-VU/TCutility;

· YHordijk opened on Aug 7, 2025

Combine the functionality and extrapolate to a whole directory to mimic the old functionality.

Status: Open.

#461 In TheoChem-VU/TCutility;

· YHordijk opened on Aug 3, 2025

Add a function to extract all available data from single files. For example, we could have a function to read all data from an orca log file.

Status: Open.

#460 In TheoChem-VU/TCutility;

· YHordijk opened on Aug 3, 2025

Add functions to detect filetype and match them with a program

enhancementNew feature or requestNew feature or request

tcutility.results

Status: Open.

Feature

#459 In TheoChem-VU/TCutility;

· YHordijk opened on Aug 3, 2025

Add functions that allow us to detect the identity of passed files. We should be able to detect if we have an rkf file, log file, output file, etc. We should also be able to extract the program used to generate the file. E.g. ADF, CREST, ORCA, etc.

Status: Open.

#458 In TheoChem-VU/TCutility;

· YHordijk opened on Aug 3, 2025

Refactor results reading

tcutility.results

Status: Open.

#457 In TheoChem-VU/TCutility;

· YHordijk opened on Aug 3, 2025

New version of the <code>WorkFlow</code> class

bugSomething isn't workingSomething isn't working

enhancementNew feature or requestNew feature or request

tcutility.jobs

Status: Open.

#415 In TheoChem-VU/TCutility;

· YHordijk opened on Apr 20, 2025

Read linearly corrected low-frequency contributions to the vibrational partition function

enhancementNew feature or requestNew feature or request

tcutility.results

Status: Open.

#401 In TheoChem-VU/TCutility;

· YHordijk opened on Apr 11, 2025

Add SLURM submit to workflows

enhancementNew feature or requestNew feature or request

tcutility.jobs

Status: Open.

#398 In TheoChem-VU/TCutility;

· LucaVerduin opened on Apr 8, 2025