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Dear @mretegan

Thanks a lot for providing this useful tool.

Despite running this previously, I now have trouble running it on my mac and i'm a little stuck. It would be really useful if you could help. This is the error I see on my mac

(atomic-params) markdean@10-4-31-234 atomic-parameters % python3 parameters.py --element "Fe" --configuration "1s1,3d5"

Traceback (most recent call last):
  File "/Users/markdean/Documents/programs/atomic-parameters/atomic-parameters/parameters.py", line 486, in <module>
    main()
  File "/Users/markdean/Documents/programs/atomic-parameters/atomic-parameters/parameters.py", line 477, in main
    conf.energy, conf.atomic_parameters = cowan.get_parameters()
  File "/Users/markdean/Documents/programs/atomic-parameters/atomic-parameters/parameters.py", line 440, in get_parameters
    names = self.parse_rcg_output()
  File "/Users/markdean/Documents/programs/atomic-parameters/atomic-parameters/parameters.py", line 404, in parse_rcg_output
    names = [name.format(*levels) for name in self.NAMES[key]]
KeyError: 's_with_one_particle_and_d'

I don't know the details of your code runs, but I get the feeling that the problem is that the underlying Fortran code might have failed? Since this problem seems to have appeared upon upgrading the OS on my mac, I was thinking that a good solution might be to write a dockerfile?

FROM debian:buster as base

RUN apt-get update && apt-get install -y  python3  python3-pip python-setuptools

WORKDIR /usr/src/app

COPY * ./

RUN python3 -m pip install --no-cache-dir --upgrade pip && \
    python3 -m pip install --no-cache-dir -r requirements.txt

COPY . .

This seems not to work either, though.

root@84959740cbe9:/usr/src/app# python3 parameters.py --element "Fe" --configuration "1s1,3d5"
CRITICAL: The command cowan/scripts/runrcn.sh did not finish successfully.

Presumably, I either need a different starting docker image or I am missing a dependency?

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