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Found, not found, and incomplete programs #213

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dgasmith opened this issue Jan 7, 2020 · 0 comments
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Found, not found, and incomplete programs #213

dgasmith opened this issue Jan 7, 2020 · 0 comments
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Enhancement Expansion of a pre-existing feature.

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@dgasmith
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dgasmith commented Jan 7, 2020

As was mentioned in #212, some programs require additional dependancies to function beyond the executable or Python project. Two examples are Orca (CCLib) and NWChem (networkx). The CLI support for this is fairly straightforward as shown in #212 by @loriab:

>>> Program information
Available programs:
dftd3 v3.2.1
mp2d v1.1

Incomplete programs (see devtools/conda-envs for install help):
nwchem -- needs networkx
orca -- needs cclib

Other supported programs:
cfour entos gamess molpro mopac nwchem openmm psi4 qchem rdkit terachem torchani turbomole

The main question is if we need to expand the found() syntax or some other resource to determine the difference between a "runnable" state and "found, but incomplete". A few proposals:

  • Leave found() as is and have a new function runnable() that includes dependancies in its checks.
  • Add an additional kwarg to found(include_dependancies=True).
  • Have found() return an enum or similar object that contains a variety of states True, found_executable, found_dependancies, None.
@dgasmith dgasmith added the Enhancement Expansion of a pre-existing feature. label Jan 7, 2020
@loriab loriab mentioned this issue Jan 10, 2020
3 tasks
muammar added a commit to muammar/QCEngine that referenced this issue Jan 16, 2020
* origin/master:
  simplify
  better error message from get_program, closes MolSSI#213
  pass for psi w/o --module
  prep env for psithon or psiapi, get the other for free
  psithon _or_ psiapi for p4
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