Fix #48 add ecp arguments to main function and cli parser

[YAY-C]

• Add ECP argument to CLI
• Add check to set ecp when necessary with 'minao' basis
• Added ecp argument to CLI parser and check for minao basis

[YAY-C]

Should we make a test for xyz_to_mol() (397b2f4)?

if yes, would the test assert() the RuntimeError raising?

[briling]

Should we make a test for xyz_to_mol() (397b2f4)?

if yes, would the test assert() the RuntimeError raising?

There's a test in test_compound.py but it doesn't really do anything. Can be updated in another batch of changes

[briling]

Okay let's fix is/== None another time!