Eftal Gezer

I get the error: ``` [2022-09-19T10:59:31.265Z] ['error'] None of the following appear to exist as files: /home/runner/work/SIESTAstepper/SIESTAstepper/coverage.xml [2022-09-19T10:59:31.266Z] ['error'] There was an error running the uploader: Error while cleaning paths....

Code refactor enhancement

2

## Changes ## Relevant Issues and Mentions

``` ====== Iteration 0 ====== Running SCF calculations ... ----------------------------- converged SCF energy = -76.3545540706806 converged SCF energy = -76.3508207847105 converged SCF energy = -76.355707764332 converged SCF energy = -76.356824320776...

## Description Making the code more Pythonic and fixing https://github.com/semodi/neuralxc/issues/16 ## Todos Notable points that this PR has either accomplished or will accomplish. - [ ] TODO 1 ## Questions...

``` ====== Iteration 0 ====== Running SCF calculations ... ----------------------------- converged SCF energy = -76.3545540706806 converged SCF energy = -76.3508207847106 converged SCF energy = -76.3557077643318 converged SCF energy = -76.3568243207759...

ImportError: cannot import name 'Mapping' from 'collections' (/usr/lib64/python3.10/collections/__init__.py) ## Description Provide a brief description of the PR's purpose here. ## Todos Notable points that this PR has either accomplished or...