MolSSI-MDI / MDI_Library

A library that enables code interoperability via the MolSSI Driver Interface.

BSD 3-Clause "New" or "Revised" License

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add function to convert element name to atomic number #126

Closed janash closed 2 years ago

janash commented 2 years ago

This PR adds a function MDI_Atomic_Number, which can be used to convert an element symbol (e.g. H, He, Li) to its corresponding atomic number (e.g. 1, 2, 3).

codecov[bot] commented 2 years ago

Codecov Report

Merging #126 (98faeae) into master (5f36baf) will increase coverage by 0.44%. The diff coverage is 100.00%.

:exclamation: Current head 98faeae differs from pull request most recent head c97c1da. Consider uploading reports for the commit c97c1da to get more accurate results

taylor-a-barnes commented 2 years ago

The Windows test for this PR is failing, but it doesn't seem to be because of anything you've changed. I just re-ran the tests for the last commit to the main MDI branch, and it those tests are failing now. Presumably the problem is caused by a change in one of the MDI Library's dependencies. We can ignore the Windows test for this PR, and I'll work on a Windows fix separately.

I left a couple of comments regarding capitalization of the MDI_String_to_atomic_number function. Otherwise the PR looks good, so once that is fixed we can go ahead and merge. Thanks!