Working code added. [Issue#7]

[ojeda-e]

Description

Initial code with tests added. Fixes #7.

[lilyminium]

Thanks for uploading the code, @ojeda-e! However, it's a bit difficult to see what you've added amongst the many (170) files changed. I think this is most likely because you're including previous commits in the branch. If you continuously update your local copy of the main branch:

git fetch origin  # fetches updates to the repository
git checkout main  # changes your branch to the main branch
git pull origin main  # pulls updates into the local copy

and then branch off main for each PR:

git checkout -b issue7

that should keep it so only your new changes for each branch are in the commit history :)

[ojeda-e]

Thanks for uploading the code, @ojeda-e! However, it's a bit difficult to see what you've added amongst the many (170) files changed. I think this is most likely because you're including previous commits in the branch. If you continuously update your local copy of the main branch:

git fetch origin  # fetches updates to the repository
git checkout main  # changes your branch to the main branch
git pull origin main  # pulls updates into the local copy

and then branch off main for each PR:

git checkout -b issue7

that should keep it so only your new changes for each branch are in the commit history :)

Arf, I was exactly trying to avoid these steps 😅 , but yeah, sure. :) I'll do it.

[pep8speaks]

Hello @ojeda-e! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:

• In the file mdakit_membcurv/core.py:

Line 85:5: E265 block comment should start with '# '

• In the file mdakit_membcurv/lib/mods.py:

Line 1:1: E265 block comment should start with '# ' Line 2:1: E265 block comment should start with '# ' Line 119:5: E265 block comment should start with '# ' Line 201:120: E501 line too long (122 > 119 characters) Line 203:120: E501 line too long (122 > 119 characters) Line 204:120: E501 line too long (142 > 119 characters) Line 208:120: E501 line too long (138 > 119 characters) Line 368:17: E741 ambiguous variable name 'l'

Comment last updated at 2021-06-09 00:15:44 UTC

[ojeda-e]

I just noticed I have duplicated gro and xtc files in mdakit_membcurv/tests/test_curvature_abca1.* and tests/test_curvature_abca1.* Will delete the tests/ folder and keep mdakit_membcurv/tests/