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XanaduAI / strawberryfields

Strawberry Fields is a full-stack Python library for designing, simulating, and optimizing continuous variable (CV) quantum optical circuits.
https://strawberryfields.ai
Apache License 2.0
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Add empirical scale factor to read_gamess #704

Closed soranjh closed 2 years ago

soranjh commented 2 years ago

Context: This PR adds a scale factor argument to the read_gamess function. This allows the users to empirically correct the vibrational frequencies computed ab initio.

Description of the Change: scale_factor: float = 1.0 is added to the list of read_gamess arguments.

Benefits: Improves the user interface.

Possible Drawbacks:

Related GitHub Issues: https://github.com/XanaduAI/strawberryfields/issues/699

codecov[bot] commented 2 years ago

Codecov Report

Merging #704 (19e774a) into master (ab1dd50) will not change coverage. The diff coverage is 100.00%.

@@           Coverage Diff           @@
##           master     #704   +/-   ##
=======================================
  Coverage   98.72%   98.72%           
=======================================
  Files          75       75           
  Lines        9225     9225           
=======================================
  Hits         9107     9107           
  Misses        118      118
Impacted Files Coverage Δ
strawberryfields/apps/qchem/utils.py 100.00% <100.00%> (ø)

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