MobleyLab / alchemical-setup

GNU Lesser General Public License v2.1
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Reorganize so setup.py works, and add exception handling/map checking #2

Closed davidlmobley closed 7 years ago

davidlmobley commented 8 years ago

This reorganizes the tool so the name is alchemical_setup rather than alchemical-setup and so that setup.py works for installation. Additionally, and more significantly, this adds some additional exception handling and use checking, including:

There are also some fixes to the verbosity settings and print statements, i.e. to remove extraneous prints except when verbose is specified. And I made some improvements to the -h option to make it more self-explanatory.

@FEPanalysis , please review. I'll also open an issue regarding two other small things.

davidlmobley commented 8 years ago

@FEPanalysis - did you review this? I'm ready to merge. I also fixed a number of tab vs space issues which may be an issue in #6 ... (To be more specific - in some cases you had a tab rather than spaces in the code which caused some indentation problems when I edited those functions, if I remember correctly.)

davidlmobley commented 8 years ago

I'll need to update this now that #6 is merged. Will do soon.

davidlmobley commented 8 years ago

@FEPanalysis - if you could also just give this a quick review when you have time (though it's lower priority) you or I can merge once you do so.