Dear colleagues, how are you? I'm a scientist that is just starting with Python. I've decided to write a small software to generate inputs used in a Quantum Chemistry package. basically, we have to choose from several lists of options. Right now, I'm using dictionaries to store information. Here is an example:
........................ basis_sets = { "Pople-style basis sets": { "3-21G": "Pople 3-21G (H-Cs)", "STO-3G": "Minimal basis set(H-I)", "3-21GSP": "Buenker 3-21GSP (H-Ar)", "4-22GSP": "Buenker 4-22GSP (H-Ar)", "6-31G": "Pople 6-31G and its modifications (H-Zn)", "m6-31G": "Modified 6-31G for 3d transition metals (Sc-Cu)", "6-311G": "Pople 6-311G and its modifications (H-Br)"}, "The def2 basis sets of the Karlsruhe group": { "def2-SVP": "Valence double-zeta basis set with 'new' polarization functions", "def2-SV(P)": "The above with slightly reduced polarization", "def2-TZVP": "Valence triple-zeta basis set with 'new' polarization " "functions. Note that this is quite similar to the older ('def') TZVPP " "for the main group elements and TZVP for hydrogen.", "def2-TZVP(-f)": "TZVP with f polarization removed from main group elements", "def2-TZVPP": "TZVPP basis set with 'new' polarization functions", "def2-QZVPP": "Accurate polarized quadruple-zeta basis"}, ........................ My question is: is this the correct approach? The dictionaries, after finished, probably will not have to be changed for a long time and my idea is to import them in the main code. A second question is regarding the creation os a GUI, what are your recommendations (keeping in mind that I'm not an experienced programmer) Glade, PyQt + QT Designer, Tkinter or something else (to run on Linux, Mac and Windows)? . Thank you for any suggestions -- *Henrique C. S. Junior* Industrial Chemist - UFRRJ M. Sc. Inorganic Chemistry - UFRRJ Data Processing Center - PMP Visite o Mundo QuĂmico <http://mundoquimico.com.br> _______________________________________________ Tutor maillist - Tutor@python.org To unsubscribe or change subscription options: https://mail.python.org/mailman/listinfo/tutor