Fix Docker build

[daico007]

PR Summary:

Another attempt to fix Dockerfile, based on GOMC-WSU/MoSDeF-GOMC#74.

PR Checklist

---

• Includes appropriate unit test(s)
• Appropriate docstring(s) are added/updated
• Code is (approximately) PEP8 compliant
• Issue(s) raised/addressed?

[codecov]

Codecov Report

All modified lines are covered by tests ✅

Comparison is base (9d7367f) 87.13% compared to head (91444c0) 87.13%.

Additional details and impacted files

@@           Coverage Diff           @@
##             main    #1147   +/-   ##
=======================================
  Coverage   87.13%   87.13%           
=======================================
  Files          62       62           
  Lines        6457     6457           
=======================================
  Hits         5626     5626           
  Misses        831      831           

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