Closed MohammadShakiba closed 2 years ago
Completed the workflow of the Libra/CP2K:
Added some helper and auxiliary functions to the libra_py modules in CP2K_methods and data_read, and data_io Improved functionality of the step2 Fixed bugs in step3
This version of the code works for the new tutorials in compchem-cybertraining
Completed the workflow of the Libra/CP2K:
Added some helper and auxiliary functions to the libra_py modules in CP2K_methods and data_read, and data_io Improved functionality of the step2 Fixed bugs in step3
This version of the code works for the new tutorials in compchem-cybertraining