semodi / sbu-ccmp-tools

Libary of utilites to analyze the ouput of electronic structure programs
BSD 3-Clause "New" or "Revised" License
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starting initial issue detailing primary requirements #3

Closed alecpwills closed 4 years ago

alecpwills commented 4 years ago

Description

Created class for SIESTA simulation that uses SISL for fdf comprehension and MDAnalysis for trajectory loading, addressing features mentioned in this issue.

TODOs

Status