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Lightweight library for parsing arbitrary anlytical function forms #4

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mattwthompson opened this issue May 18, 2020 · 2 comments
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@mattwthompson
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GMSO uses sympy, a stable and popular symbolic math library, to parse analytical expressions of arbitrary functional forms (i.e. everything between non-LJ non-bonded terms or whatever wild torsion form you feel like drawing up). I think GMSO has worked well with it, but it is a fairly heavy dependency to pull in and it is worth looking into alternatives.

Functionality I think we care about

  • Parsing arbitrary analytical expressions into some useful internal representation
  • Comparing expressions and individual variables to ensure an expression is fully described with parameters
  • Equality-like comparisons between expressions for interfaces (see how it is done in GMSO here)
@mattwthompson
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Sire has a similar solution build-in (referred to as "general algebra" in their paper https://joss.theoj.org/papers/10.21105/joss.01831)

@mattwthompson
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No longer a priority

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