votca / xtp_job_control

A workflow-style system to run Votca XTP

https://github.com/votca/xtp

votca/xtp_job_control Issues

Replace noodles by Dask
Updated 4 years ago
Use new Settings from Votca
Updated 4 years ago
Use the electrostatic development
Closed 5 years ago
Fixed run_iqm
Closed 5 years ago
Add some default workflows
Closed 5 years ago1
make path_votcashare optional
Updated 5 years ago
Write documentation and tutorial
Updated 5 years ago
Add minimal coverage tests
Closed 5 years ago
Improve input validation
Closed 5 years ago