Va input generator is not working

exa-analytics / exatomic

A unified platform for theoretical and computational chemists

https://exa-analytics.github.io/exatomic

Apache License 2.0

19 stars 12 forks source link

Va input generator is not working #169

Closed herbertludowieg closed 4 years ago

herbertludowieg commented 5 years ago

Describe the bug Grabbing the wrong number of frequency modes and atoms in exatomic.va.GenInput._gen_displaced.

To Reproduce

from exatomic.base import resource
from exatomic.adf import Output
from exatomic.va import GenInput

uni = Output(resource("adf-ch4-opt-freq.out")).to_universe()
inputs = GenInput(uni=uni, delta_type=2)
print(inputs.disp.to_string())

Expected behavior Gives the displaced structures.

herbertludowieg commented 5 years ago

I should have a PR ready by the end of today for this