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38 Open 111 Closed
38 Open 111 Closed
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Issues list

New module for connecting to remote servers enhancement New feature or request tcutility.connect Issues related to the connect module tcutility.jobs
#273 opened Jun 26, 2024 by YHordijk
@YHordijk
Return spin contamination percentage as well enhancement New feature or request tcutility.results Issues related to the results module
#272 opened Jun 25, 2024 by YHordijk
Detect if the electronic configuration is correct prior to starting a calculation enhancement New feature or request tcutility.jobs
#271 opened Jun 21, 2024 by YHordijk
Issue with reading running DFTB calculations bug Something isn't working tcutility.jobs
#270 opened Jun 17, 2024 by YHordijk
@YHordijk
Add plotting support for ORCAJob enhancement New feature or request tcutility.jobs
#269 opened Jun 17, 2024 by YHordijk
@YHordijk
Add CAS-SCF options for ORCAJob enhancement New feature or request tcutility.jobs
#268 opened Jun 17, 2024 by YHordijk
@YHordijk
Add function to read molecules from various sources enhancement New feature or request
#258 opened Jun 15, 2024 by YHordijk
@YHordijk
Add support for Grimme's DRACO enhancement New feature or request tcutility.jobs
#257 opened Jun 15, 2024 by YHordijk
Add IRC tools API enhancement New feature or request
#256 opened Jun 7, 2024 by YHordijk
@YHordijk @SiebeLeDe
Change cache_file to use dill instead of json bug Something isn't working enhancement New feature or request
#255 opened Jun 6, 2024 by YHordijk
Add workflow class
#254 opened Jun 5, 2024 by YHordijk
@YHordijk
CRESTJob skipping not properly implemented bug Something isn't working
#251 opened May 28, 2024 by YHordijk
Write SBATCH settings in the runfile itself instead of the submit.sh bug Something isn't working
#242 opened May 23, 2024 by YHordijk
@YHordijk
Change requirements to platformdirs4.2.1
#235 opened May 13, 2024 by ToriGijzen
Refactorisation of Result class enhancement New feature or request
#234 opened May 9, 2024 by YHordijk
@YHordijk
1
Add Job class for ConfGF conformer model enhancement New feature or request
#233 opened May 8, 2024 by YHordijk
Add ORCAFragmentJob enhancement New feature or request
#227 opened May 6, 2024 by YHordijk
Improve the README documentation Improvements or additions to documentation
#219 opened Apr 29, 2024 by YHordijk
Get multi-keys from Result objects with the .get method enhancement New feature or request
#211 opened Apr 22, 2024 by YHordijk
Problem with dependencies not being properly set for finished calculations bug Something isn't working
#206 opened Apr 19, 2024 by YHordijk
Read electric field terms for ADF calculations bug Something isn't working enhancement New feature or request
#205 opened Apr 16, 2024 by YHordijk
Read MetaGGA correction to orbital interaction term bug Something isn't working
#204 opened Apr 16, 2024 by YHordijk
1
@ToriGijzen
1
Give suggestions for fixing failed calculations bug Something isn't working enhancement New feature or request
#203 opened Apr 16, 2024 by YHordijk
Add a method to get the lowest energy structure from a collection of jobs
#195 opened Apr 4, 2024 by YHordijk
@YHordijk
1
Support adding point charges for ADF calculations enhancement New feature or request
#188 opened Mar 26, 2024 by YHordijk
@YHordijk
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