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efp: start pylibefp interface #144

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@loriab loriab commented Aug 28, 2019

  • this one test passes but not ready for merging

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codecov bot commented Aug 28, 2019

Codecov Report

Merging #144 into master will increase coverage by 0.68%.
The diff coverage is 92.53%.


_defaults = {
"name": "PylibEFP",
"scratch": False,
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This is probably thread safe?

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all in memory and all functions acting on same struct instance, so yes.

import qcengine as qcng
from qcengine.testing import using_pylibefp

b2a = 0.529177
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I assume efp uses its own conversion? Can we add a comment here about that.

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I'll look it up, but this particular one is just to get the geometry in with both round numbers and to match the answers taken from libefp test suite. outputs are all in Eh, a0. So this conversion isn't a broad concern.

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Makes sense. Should be fine as long as we note it.

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2 participants