mms-fcul / PypKa

A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
https://pypka.readthedocs.io/en/latest/
GNU Lesser General Public License v3.0
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libgfortran4 no longer supported #21

Open jcrozum opened 2 months ago

jcrozum commented 2 months ago

The docs say here to install libgfortran4:

apt install gawk gcc gfortran libgfortran4 python2

However, versions earlier than libgfortran5 are no longer supported and are not easily obtained in the latest LTS Ubuntu, for example. As far as I can tell, there is no modern PPA that includes libgfortran4 (but I would be happy to be corrected). I have also tried getting it via brew, but it was removed from there earlier this year.

Is it possible to update the Fortran requirements to something better supported? Failing that, any advice for getting this up and running on a recent system (e.g., Ubuntu 22 or 24) would be much appreciated. Docker is not really an option for our use-case, since we are trying to build a library to distribute in the wider Python ecosystem, and would like to add PypKa as a dependency for our work.

(also: maybe the docs should be updated to say python3?)