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adelq / thermochem

Useful Python modules for Thermodynamics and Thermochemistry
http://thermochem.readthedocs.io
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issue with loading specific components #22

Closed Noxical closed 1 year ago

Noxical commented 2 years ago

Hi, Thanks you for making thermochem I find it very useful. However I have issue with the following: Somehow I am not able to get the phase data of for example "Fe-006" or "Fe-007", see code below:

from thermochem.janaf import Janafdb from thermochem.burcat import Elementdb db = Janafdb()

works

Fe = db.getphasedata(filename='Fe-001',cache=False)

doesn't work

Fe = db.getphasedata(filename='Fe-006',cache=False)

It gives the following error: ParserError: Expected 8 fields in line 42, saw 9. Error could possibly be due to quotes being ignored when a multi-char delimiter is used.

Do you know how to solve it?

ZGainsforth commented 2 years ago

@adelq This is already fixed in 0.8.1 but it never got pushed to pypi. Can we update?

@Noxical For now, you can make a new venv/conda environment, git clone this repository and then:

cd thermochem pip install -e .

That will use the latest source code and you shouldn't have the error.

adelq commented 2 years ago

@ZGainsforth thanks for looking into this. I've made some fixes to the tests to get everything running again and pushed a new release 0.8.2 to GitHub and PyPI.

@Noxical let us know if updating your thermochem version, either by using the latest source from GitHub as @ZGainsforth suggested or the 0.8.2 release on PyPI resolves your problem.

To upgrade to the latest available release on PyPI:

pip install -U thermochem