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Extrapolating Cp to high temperatures inaccurate with linear interpolation #2

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rwest opened this issue Oct 15, 2009 · 3 comments
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Extrapolating Cp to high temperatures inaccurate with linear interpolation #2

rwest opened this issue Oct 15, 2009 · 3 comments

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@rwest
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rwest commented Oct 15, 2009

Would be better to use Wilhoit form.
@rwest
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rwest commented Oct 17, 2009

Most things are in place with 0af251f
Structure now counts rotors and recognises linear molecules, and Wilhoit class has been made.
Just need to fill in the gaps in thermo.py

@rwest
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rwest commented Oct 22, 2009

It is all working in d9463ee but it is very slow, so for now we turned it off in 795cf1f

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rwest commented Oct 23, 2009

In 5766f77 we now convert all thermo to Wilhoit (which uses Cp_infinity to get the high-T limit) then fit NASA polynomials to these, and use the NASA form. Hurrah!

connie referenced this issue Oct 17, 2015
@nickvandewiele
do not add H's to rdAtomIndices if removeHs=True
ab4d579 
the index of the H-atom would point to a position in the rdkitmol that
does not exist
This was referenced Dec 8, 2021
Closed
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rwest added a commit that referenced this issue Jun 6, 2023
@rwest
Fix typo in environment.yml
a9b7a3d 
This is a combination of 12 commits, as we tried everything under the sun to debug the CI.
But they all cancelled out when merged (apart from fixing a typo in a comment)

- This is the 1st commit message:
CI: trying to force ubuntu-20.04 instead of ubuntu-latest (temporary)
While we figure out what's happening, let's try an older ubuntu.
- This is commit message #2:
fixup! CI: trying to force ubuntu-20.04 instead of ubuntu-latest (temporary)
- This is the commit message #3:
Switch back to ubuntu-latest
But leave a 20.04 in the matrix build
- This is the commit message #4:
Trying libstdcxx-ng < 13 in Conda environment.
Trying to debug. If this works it should be put in docker file too.
Or, better, the real cause found and fixed.
- This is the commit message #5:
fix typo in env, undo ubuntu os changes, set gcc version in CI to 6
this system object of this version is being provided by gcc, and the
runners no longer come prepackaged with it since its old (?)
- This is the commit message #6:
it wasn't the gcc version
- This is the commit message #7:
it was the julia version, 1.9.0 is brokey
as reported at conda-forge/julia-feedstock#253
the latest release of julia (1.9.0) is brokey, don't use it (put !=1.9.0 in the environment file)
- This is the commit message #8:
make mac and ubuntu use the same cxx library
- This is the commit message #9:
but what if it was rdkit all along?
- This is the commit message #10:
Revert "but what if it was rdkit all along?" because it wasn't
- This is the commit message #11:
Revert "make mac and ubuntu use the same cxx library" cos it didn't work
- This is the commit message #12:
Revert "it was the julia version, 1.9.0 is brokey" but it wasn't
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@rwest