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selimsami / qforce

Apache License 2.0
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Reason for pulp<2.2 #44

Closed xiki-tempula closed 2 years ago

xiki-tempula commented 2 years ago

So I was trying to use conda env during the CI and it seems that the inclusion of pulp<2.2 would force the conda to select the python version to be <3.8. I wonder if there is any reason for this pining? Thanks.

xiki-tempula commented 2 years ago

I have removed the pin and it seems Qforce could run fine in py3.8/3.9.

In the CI, I have had an example of running Qforce from xyz file all the way to topology file using the xtb engine https://github.com/selimsami/qforce/blob/05926698f4b30946164e2a080e914ab7bc23fc8d/qforce/tests/test_run_xtb.py. Which seems to show that Qforce could handle the pulp without the pin.

selimsami commented 2 years ago

At the time the latest version of pulp was throwing errors (that I can no longer remember). If this is no longer the case, then it might be safe to remove it.

selimsami commented 2 years ago

I have removed the pin and it seems Qforce could run fine in py3.8/3.9.

In the CI, I have had an example of running Qforce from xyz file all the way to topology file using the xtb engine https://github.com/selimsami/qforce/blob/05926698f4b30946164e2a080e914ab7bc23fc8d/qforce/tests/test_run_xtb.py. Which seems to show that Qforce could handle the pulp without the pin.

You specifically mentioned 3.8 and 3.9. Is it not working for 3.7?

xiki-tempula commented 2 years ago

@selimsami It is only working on 3.7, as pulp==2.1 require python<3.8.