exa-analytics / exatomic

A unified platform for theoretical and computational chemists
https://exa-analytics.github.io/exatomic
Apache License 2.0
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Inconsistency in dealing with fdx list as an index #171

Closed herbertludowieg closed 4 years ago

herbertludowieg commented 5 years ago

Describe the bug Inconsistency when dealing with the frequency indexing to generate the inputs in va.inputs. We currently use a 1 based indexing system when we should use a 0 based indexing to stay consistent with python list management. The issue we have is that the user will input a one based index which makes more sense when comparing to quantum codes but it is not the way python deals with lists.

Additional context Should be easy to fix so there should be a PR to patch this later in the day.