Patrick T. Komiske III

The `batch_compute` method uses Python's `multiprocessing` module; some increase in memory usage is expected since `multiprocessing` creates new processes to carry out the computations which can involve copying arrays, etc....

Using Python 3.8.5 on Ubuntu 20.04, if I run commands as shown below, I never experience the increased memory usage you're describing.  You said that the memory usage decreases...

Hi Javier, Thanks for sharing this. What I suspect is happening here is that in the first cell, periodic_phi is False and this is the correct value for this computation....

Got it, thanks for pointing this out. EnergyFlow is pure python, but Wasserstein is not and it seems like the issue is originating there. Let me see if I can...

I'm still working on it. Hopefully I will be done in a few hours.

I have released a new version of the Wasserstein package that includes wheels for mac arm64 chips. Run `pip3 install -U wasserstein` and then try to install EnergyFlow and it...

It looks like some error involving openmp. Unfortunately I have no way to debug things for arm64 macs myself. Can you run the following: ``` import wasserstein wasserstein.without_openmp() import energyflow...

This disables multithreading entirely, unfortunately. I introduced it as a not-ideal-but-all-I-could-think-of solution to the openmp library clashing with the one shipped with pytorch, so that at least there was a...

Yeah `PyFJCore` will also need the mac arm64 wheels to be built. I'll get to that as soon as I can. Try the following for the openmp issue: `rm -rf...