Kurt Irvin Rojas

icon indicating a website link kimrojas.github.io

icon location A researcher using quantum physics for material science. Proficient in using unix-based environment and python for data analysis and visualization

Results 3 issues of Kurt Irvin Rojas

Latest numpy version (1.23.1) breaks ASE DFTB+ compatibility.

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**Describe the bug** numpy (version 1.23) breaks ASE + DFTB+ compatibility **To Reproduce** ```bash conda create -n test -c conda-forge python=3.8 mamba conda activate test conda install -c conda-forge 'dftbplus=22.1=nompi_*'...

Question: Correct parallelization usage

Hi I would like to ask about how to properly run the catlearn code with proper parallelization. I tested catlearn and compared it with traditional neb.x code of quantum espresso....

question on espresso deb file

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Hi, thank you for your wonderful work. I'd like to ask about the espresso deb file. May I ask how you were able to created these pre-compiled packages? I'd like...