Bharat Medasani

@shyuep, There are two parts. a) The installation for Zeo++, which could be still valid. b) The validation example which uses the Interstitial class is outdated. The defects subpackage was...

Hello Hitarth, If you look at https://github.com/mbkumar/pycdt/blob/master/pycdt/core/defectsmaker.py:744, we are using 'inter' for interstitials. Not sure how you got 'Int' in the folder names. Did you generate the input files by...

Could you please post your POSCAR? I'd like to debug this issue in detail. Lot of pycdt code got pushed into pymatgen by others and there might be some inadvertent...

Let me cross check this with what I got for docker build on Mac. Can we also get the docker file uploaded? I'll review this next week after I get...

Hi Elizabeth, Sorry missed this issue. The singularity definition file hasn't been touched recently. I'll take a look at whats going on. Bharat

Instead of having a class method, why don't you have a new method called `copy`? The intent will be clear. With the copy method, you can generate an instance of...

The docker container is released only for tagged releases. Can you make sure your local copy of the simsopt is matching with the release version?

Can you try this? ```bash git clone https://github.com/hiddenSymmetries/simsopt.git cd simsopt docker run --name=mycontainer -it -v $PWD:/my_mount hiddensymmetries/simsopt ... intermediate steps to install additional packages inside the container... cd /my_mount ./run_tests...

@smiet Thanks for looking into it. Let's fix the other failures also before we merge this. I'll look into the other failures soon.

You can install from the source by pointing the pip to GitHub repo. Simsopt requires only a C++ compiler. Your workflows should not be any more complex. Its very hard...