A function to perform counterpoise correction

[GaryLZW]

I hope I can make it to do all the calculations and analyses too in future. Regression tests haven't been added yet.

[codecov[bot]]

Codecov Report

Attention: 4 lines in your changes are missing coverage. Please review.

Comparison is base (2f656d7) 86.27% compared to head (80b7e3e) 86.49%.

Files	Patch %	Lines
carmm/analyse/counterpoise_onepot.py	92.72%	4 Missing :warning:

Additional details and impacted files

```diff @@ Coverage Diff @@ ## master #133 +/- ## ========================================== + Coverage 86.27% 86.49% +0.22% ========================================== Files 70 72 +2 Lines 2754 2829 +75 ========================================== + Hits 2376 2447 +71 - Misses 378 382 +4 ``` | [Flag](https://app.codecov.io/gh/logsdail/carmm/pull/133/flags?src=pr&el=flags&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Andrew+Logsdail) | Coverage Δ | | |---|---|---| | [unittests](https://app.codecov.io/gh/logsdail/carmm/pull/133/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Andrew+Logsdail) | `86.49% <94.66%> (+0.22%)` | :arrow_up: | Flags with carried forward coverage won't be shown. [Click here](https://docs.codecov.io/docs/carryforward-flags?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Andrew+Logsdail#carryforward-flags-in-the-pull-request-comment) to find out more.

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[GaryLZW]

Hi, I added an example to the regression test. I only managed to generate all the geometry.in files for now. I think this is now ready to commit.

[logsdail]

Hi, I added an example to the regression test. I only managed to generate all the geometry.in files for now. I think this is now ready to commit.

It seems your test is failing though? We need to have a working QA test please! It can then be used as documentation for other people on how to use the code.

[GaryLZW]

Hi, I changed my code yesterday trying to calculate the counterpoise correction directly. I am still testing it and I will add another comment once it is done.

[GaryLZW]

Hi. This function is now able to calculate counterpoise correction directly. An example for CI-test is also updated. I didn't get it to work with socket though. I think this is now ready to merge.

[logsdail]

Immediate comments:

• We cannot host the basis files for FHI-aims in the repository - these are copyrighted and we do not have permission to redistribute. Please delete immediately (and rework any usage to be removed)
• The example needs to be clearly documented so a new user can see/use the functionality.

More broadly, I’d prefer if this was not a single function to do everything, but a grouping of functions to achieve this activity. For example, a function that can return the appropriate subobjects for doing a BSSE, and then another function to do the calc. This makes things more flexible.

[GaryLZW]

Hi. I rewrite the function into several smaller functions. The basis files I use now are empty ones but with the same file name as aims basis files. I also deleted the basis files in aims output files I am using. Is there any more copyright issue with using aims output files? Some comments are added to the example to make it more clear to new users.

[logsdail]

Thanks. No issue with output files - they are not copyrighted.

Is there any more copyright issue with using aims output files?