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47 Open 132 Closed
47 Open 132 Closed
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Issues list

Molecular representation conversion enhancement New feature or request tcutility.molecule
#317 opened Oct 7, 2024 by YHordijk
@YHordijk
Rerun prevention for CRESTJob enhancement New feature or request tcutility.jobs
#316 opened Oct 7, 2024 by YHordijk
1
@YHordijk
Add a new tcutility.job.Job class for running AIMNet2 calculations enhancement New feature or request tcutility.jobs
#312 opened Sep 9, 2024 by YHordijk
2
Add option to do 1-cycle unrestricted EDA calculations to ADFFragmentJob enhancement New feature or request tcutility.jobs
#311 opened Sep 6, 2024 by YHordijk
@YHordijk
Add support for generating cube files besides orbitals enhancement New feature or request tcutility.jobs
#302 opened Aug 29, 2024 by YHordijk
1
@YHordijk
Add Remove Specific Coordinates from IRC XYZ-file CLI Issues related to the CLIs enhancement New feature or request
#301 opened Aug 22, 2024 by ToriGijzen
Add tcutility.job.Job class for running torsional-diffusion evaluations enhancement New feature or request tcutility.jobs
#299 opened Aug 20, 2024 by YHordijk
@YHordijk
DLPNO calculation support enhancement New feature or request tcutility.jobs
#283 opened Jul 18, 2024 by SEBeutick
Improvements of pathfunc.match enhancement New feature or request tcutility.pathfunc Issues related to the pathfunc module
#280 opened Jul 17, 2024 by YHordijk
3 tasks
Get geometric information of a AMS movie enhancement New feature or request tcutility.geometry Issues related to the geometry module
#278 opened Jul 4, 2024 by SEBeutick
Automatic caching of results for calculations enhancement New feature or request tcutility.results Issues related to the results module
#277 opened Jul 2, 2024 by YHordijk
@YHordijk
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
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
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