A parser design for extract data from the unstructured output of scientific software.
from sci_parser.parser import Parser from pprint import pprint parser = ( Parser() .kv_search('Total/Alpha/Beta electrons', v_type=float) .kv_search('Net charge', v_type=float) .kv_search('Expected multiplicity', v_type=int) .kv_search('Atoms', stop_at=',', v_type=int) .kv_search('Basis functions', stop_at=',', v_type=int) .kv_search('GTFs', v_type=int) .kv_search('Total energy', v_type=float) .kv_search('Virial ratio', v_type=float) .kv_search('Formula', value=r'(.*?) ') .kv_search('Total atoms', v_type=int) .kv_search('Molecule weight', v_type=float) .kv_search('Atom list', multiline=True, stop_at='Note') .kv_search('Molecular planarity parameter (MPP)', value=r'(.*)$', sep='is') ) with open('tests/data/multiwfn-01.txt') as fp: text = fp.read() result = list(parser.parses(text)) pprint(result, width=120)
[('Total/Alpha/Beta electrons', 112.0),
('Net charge', 0.0),
('Expected multiplicity', 1),
('Atoms', 25),
('Basis functions', 293),
('GTFs', 517),
('Total energy', -992.117436714606),
('Virial ratio', 2.00276853),
('Formula', 'H11 C9 O4 P1'),
('Total atoms', 25),
('Molecule weight', 214.15535),
('Atom list',
'1(P ) --> Charge: 15.000000 x,y,z(Bohr): 0.178686 1.913277 0.237251\n'
' 2(O ) --> Charge: 8.000000 x,y,z(Bohr): -8.152243 -2.339458 1.431278\n'
' 3(C ) --> Charge: 6.000000 x,y,z(Bohr): -6.969052 -1.306063 -0.203009\n'
' 4(C ) --> Charge: 6.000000 x,y,z(Bohr): -4.964431 0.698255 0.252234\n'
' 5(C ) --> Charge: 6.000000 x,y,z(Bohr): -2.306306 -0.450518 -0.036829\n'
' 6(O ) --> Charge: 8.000000 x,y,z(Bohr): -0.017658 4.066113 -1.573236\n'
' 7(O ) --> Charge: 8.000000 x,y,z(Bohr): -0.156407 2.628518 3.220584\n'
' 8(C ) --> Charge: 6.000000 x,y,z(Bohr): 3.169999 0.255647 0.041310\n'
' 9(C ) --> Charge: 6.000000 x,y,z(Bohr): 3.926020 -1.429692 1.938584\n'
' 10(C ) --> Charge: 6.000000 x,y,z(Bohr): 6.205681 -2.721758 1.714089\n'
' 11(C ) --> Charge: 6.000000 x,y,z(Bohr): 7.736853 -2.337270 -0.398033\n'
' 12(C ) --> Charge: 6.000000 x,y,z(Bohr): 6.994777 -0.654194 -2.284029\n'
' 13(C ) --> Charge: 6.000000 x,y,z(Bohr): 4.714317 0.643294 -2.069900\n'
' 14(O ) --> Charge: 8.000000 x,y,z(Bohr): -7.323002 -1.977595 -2.656498\n'
' 15(H ) --> Charge: 1.000000 x,y,z(Bohr): -5.221096 1.420890 2.161586\n'
' 16(H ) --> Charge: 1.000000 x,y,z(Bohr): -5.203127 2.273013 -1.067921\n'
' 17(H ) --> Charge: 1.000000 x,y,z(Bohr): -2.048148 -1.321744 -1.894625\n'
' 18(H ) --> Charge: 1.000000 x,y,z(Bohr): -1.987820 -1.924367 1.374353\n'
' 19(H ) --> Charge: 1.000000 x,y,z(Bohr): 0.862508 4.044165 3.765548\n'
' 20(H ) --> Charge: 1.000000 x,y,z(Bohr): 2.750383 -1.710691 3.594765\n'
' 21(H ) --> Charge: 1.000000 x,y,z(Bohr): 6.791898 -4.021810 3.187218\n'
' 22(H ) --> Charge: 1.000000 x,y,z(Bohr): 9.513719 -3.346808 -0.568826\n'
' 23(H ) --> Charge: 1.000000 x,y,z(Bohr): 8.193501 -0.346968 -3.918830\n'
' 24(H ) --> Charge: 1.000000 x,y,z(Bohr): 4.131055 1.971614 -3.517319\n'
' 25(H ) --> Charge: 1.000000 x,y,z(Bohr): -6.315838 -0.943282 -3.778241\n'
' '),
('Molecular planarity parameter (MPP)', '1.109487 Angstrom')]