Dlux804 / McQuade-Chem-ML

Development of easy to use and reproducible ML scripts for chemistry.
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Code refactorization to use model class instance ubiquitously #52

Closed Dlux804 closed 4 years ago

Dlux804 commented 4 years ago

Much of the core/ code has been refactored to use the model instance more effectively. models.py has been overhauled to simplify and use more imports to define instance methods. Incorporation of classification models has been included but is incomplete and needs work. # TODO are scattered throughout the code to identify places needing improvement, additions, or adjustment.

Added export to JSON which is mostly complete but needs a fix for saving parameter grid.

Neural networks are not yet supported but coming soon.

pep8speaks commented 4 years ago

Hello @Dlux804! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:

Line 11:1: E302 expected 2 blank lines, found 1 Line 23:32: E127 continuation line over-indented for visual indent Line 29:80: E501 line too long (93 > 79 characters) Line 76:80: E501 line too long (86 > 79 characters) Line 137:80: E501 line too long (80 > 79 characters) Line 140:80: E501 line too long (115 > 79 characters) Line 164:80: E501 line too long (111 > 79 characters) Line 167:80: E501 line too long (97 > 79 characters) Line 172:80: E501 line too long (82 > 79 characters) Line 173:80: E501 line too long (85 > 79 characters) Line 178:80: E501 line too long (91 > 79 characters) Line 180:80: E501 line too long (99 > 79 characters) Line 198:80: E501 line too long (117 > 79 characters) Line 210:80: E501 line too long (94 > 79 characters)

Line 5:1: E302 expected 2 blank lines, found 1 Line 17:80: E501 line too long (104 > 79 characters) Line 21:1: W391 blank line at end of file

Line 27:80: E501 line too long (90 > 79 characters) Line 32:35: E261 at least two spaces before inline comment Line 42:5: E265 block comment should start with '# ' Line 43:80: E501 line too long (151 > 79 characters) Line 44:80: E501 line too long (125 > 79 characters) Line 50:80: E501 line too long (80 > 79 characters) Line 55:55: E261 at least two spaces before inline comment Line 55:55: E262 inline comment should start with '# ' Line 79:1: E303 too many blank lines (3) Line 83:1: E302 expected 2 blank lines, found 3 Line 97:27: E203 whitespace before ':' Line 108:80: E501 line too long (101 > 79 characters) Line 110:80: E501 line too long (81 > 79 characters) Line 116:80: E501 line too long (120 > 79 characters) Line 133:80: E501 line too long (107 > 79 characters) Line 135:80: E501 line too long (89 > 79 characters) Line 139:27: E261 at least two spaces before inline comment Line 139:80: E501 line too long (83 > 79 characters) Line 143:80: E501 line too long (98 > 79 characters) Line 145:18: E222 multiple spaces after operator Line 150:80: E501 line too long (92 > 79 characters) Line 150:93: W291 trailing whitespace Line 151:80: E501 line too long (108 > 79 characters) Line 151:109: W291 trailing whitespace Line 152:80: E501 line too long (101 > 79 characters) Line 152:102: W291 trailing whitespace Line 154:1: W293 blank line contains whitespace Line 155:80: E501 line too long (113 > 79 characters) Line 156:80: E501 line too long (114 > 79 characters) Line 157:80: E501 line too long (111 > 79 characters) Line 157:112: W291 trailing whitespace Line 158:30: W291 trailing whitespace Line 160:80: E501 line too long (98 > 79 characters) Line 168:13: E303 too many blank lines (2) Line 168:28: E231 missing whitespace after ':' Line 170:80: E501 line too long (81 > 79 characters) Line 175:9: E303 too many blank lines (3) Line 184:80: E501 line too long (119 > 79 characters) Line 188:80: E501 line too long (87 > 79 characters) Line 202:80: E501 line too long (85 > 79 characters) Line 215:80: E501 line too long (86 > 79 characters) Line 224:17: E116 unexpected indentation (comment) Line 225:17: E116 unexpected indentation (comment) Line 226:80: E501 line too long (103 > 79 characters) Line 244:9: E303 too many blank lines (3) Line 256:5: E303 too many blank lines (2) Line 323:80: E501 line too long (84 > 79 characters) Line 328:1: E302 expected 2 blank lines, found 1 Line 331:80: E501 line too long (104 > 79 characters) Line 344:80: E501 line too long (92 > 79 characters) Line 345:80: E501 line too long (100 > 79 characters) Line 353:80: E501 line too long (95 > 79 characters) Line 354:80: E501 line too long (102 > 79 characters) Line 356:52: E261 at least two spaces before inline comment Line 356:80: E501 line too long (90 > 79 characters) Line 358:80: E501 line too long (104 > 79 characters) Line 360:80: E501 line too long (103 > 79 characters) Line 361:80: E501 line too long (92 > 79 characters) Line 364:80: E501 line too long (97 > 79 characters) Line 365:80: E501 line too long (85 > 79 characters) Line 367:80: E501 line too long (109 > 79 characters) Line 373:80: E501 line too long (89 > 79 characters) Line 374:80: E501 line too long (109 > 79 characters) Line 384:9: E303 too many blank lines (2) Line 388:9: E303 too many blank lines (2) Line 392:9: E303 too many blank lines (2) Line 393:80: E501 line too long (99 > 79 characters) Line 396:9: E303 too many blank lines (2) Line 396:80: E501 line too long (149 > 79 characters) Line 397:38: E231 missing whitespace after ',' Line 397:59: E231 missing whitespace after ',' Line 397:65: E231 missing whitespace after ',' Line 397:80: E501 line too long (147 > 79 characters) Line 399:80: E501 line too long (106 > 79 characters) Line 400:80: E501 line too long (91 > 79 characters) Line 404:9: E303 too many blank lines (2) Line 406:80: E501 line too long (93 > 79 characters) Line 410:80: E501 line too long (94 > 79 characters) Line 411:80: E501 line too long (97 > 79 characters) Line 412:20: E231 missing whitespace after ',' Line 417:46: E231 missing whitespace after ',' Line 420:37: E261 at least two spaces before inline comment Line 420:80: E501 line too long (92 > 79 characters) Line 423:5: E303 too many blank lines (2) Line 428:1: E303 too many blank lines (4) Line 440:23: E203 whitespace before ':' Line 444:22: E231 missing whitespace after ',' Line 445:80: E501 line too long (103 > 79 characters) Line 449:1: E303 too many blank lines (3) Line 460:19: W292 no newline at end of file Line 460:19: W292 no newline at end of file Line 460:19: W292 no newline at end of file

Line 43:80: E501 line too long (92 > 79 characters) Line 46:1: W391 blank line at end of file

Line 17:80: E501 line too long (97 > 79 characters) Line 28:76: E703 statement ends with a semicolon Line 30:80: E501 line too long (125 > 79 characters) Line 32:80: E501 line too long (84 > 79 characters) Line 49:27: E251 unexpected spaces around keyword / parameter equals Line 69:45: E251 unexpected spaces around keyword / parameter equals Line 69:47: E251 unexpected spaces around keyword / parameter equals Line 79:80: E501 line too long (101 > 79 characters) Line 91:80: E501 line too long (82 > 79 characters) Line 112:80: E501 line too long (119 > 79 characters) Line 113:80: E501 line too long (118 > 79 characters) Line 114:80: E501 line too long (108 > 79 characters) Line 114:81: E128 continuation line under-indented for visual indent Line 115:80: E128 continuation line under-indented for visual indent Line 115:80: E501 line too long (109 > 79 characters) Line 127:80: E501 line too long (122 > 79 characters) Line 128:80: E501 line too long (113 > 79 characters) Line 128:83: E128 continuation line under-indented for visual indent Line 129:80: E501 line too long (112 > 79 characters) Line 129:83: E128 continuation line under-indented for visual indent Line 139:9: E303 too many blank lines (2) Line 145:80: E501 line too long (127 > 79 characters) Line 148:80: E501 line too long (113 > 79 characters) Line 165:80: E501 line too long (83 > 79 characters)

Line 4:1: E302 expected 2 blank lines, found 1 Line 25:1: E302 expected 2 blank lines, found 1 Line 25:19: E231 missing whitespace after ',' Line 25:80: E501 line too long (89 > 79 characters) Line 27:80: E501 line too long (90 > 79 characters) Line 55:32: E711 comparison to None should be 'if cond is None:' Line 66:15: W292 no newline at end of file

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Line 4:80: E501 line too long (86 > 79 characters) Line 17:80: E501 line too long (91 > 79 characters) Line 26:5: E303 too many blank lines (2) Line 26:80: E501 line too long (119 > 79 characters) Line 26:111: E251 unexpected spaces around keyword / parameter equals Line 26:113: E251 unexpected spaces around keyword / parameter equals Line 27:80: E501 line too long (110 > 79 characters) Line 28:80: E501 line too long (97 > 79 characters) Line 55:80: E501 line too long (143 > 79 characters) Line 60:80: E501 line too long (91 > 79 characters) Line 64:5: E303 too many blank lines (2) Line 67:80: E501 line too long (143 > 79 characters) Line 68:80: E501 line too long (101 > 79 characters) Line 71:9: E303 too many blank lines (2) Line 73:34: E251 unexpected spaces around keyword / parameter equals Line 84:5: E303 too many blank lines (2) Line 174:80: E501 line too long (97 > 79 characters) Line 183:1: E305 expected 2 blank lines after class or function definition, found 4 Line 183:1: E402 module level import not at top of file

Line 76:80: E501 line too long (109 > 79 characters) Line 109:80: E501 line too long (109 > 79 characters)

Line 19:22: E251 unexpected spaces around keyword / parameter equals Line 19:24: E251 unexpected spaces around keyword / parameter equals Line 19:36: E251 unexpected spaces around keyword / parameter equals Line 19:38: E251 unexpected spaces around keyword / parameter equals Line 19:56: E251 unexpected spaces around keyword / parameter equals Line 19:58: E251 unexpected spaces around keyword / parameter equals Line 19:80: E501 line too long (88 > 79 characters) Line 30:80: E501 line too long (103 > 79 characters) Line 35:80: E501 line too long (94 > 79 characters) Line 36:80: E501 line too long (100 > 79 characters) Line 39:80: E501 line too long (93 > 79 characters) Line 46:80: E501 line too long (95 > 79 characters) Line 72:13: E117 over-indented Line 88:80: E501 line too long (95 > 79 characters) Line 89:30: E231 missing whitespace after ',' Line 119:80: E501 line too long (114 > 79 characters) Line 124:80: E501 line too long (108 > 79 characters) Line 125:80: E501 line too long (116 > 79 characters) Line 134:80: E501 line too long (84 > 79 characters) Line 138:80: E501 line too long (173 > 79 characters) Line 138:95: E231 missing whitespace after ',' Line 138:147: E231 missing whitespace after ','

Line 19:80: E501 line too long (101 > 79 characters) Line 20:80: E501 line too long (100 > 79 characters) Line 21:80: E501 line too long (98 > 79 characters) Line 22:80: E501 line too long (102 > 79 characters) Line 27:80: E501 line too long (93 > 79 characters) Line 33:80: E501 line too long (90 > 79 characters) Line 36:80: E501 line too long (83 > 79 characters) Line 38:80: E501 line too long (95 > 79 characters) Line 42:5: E303 too many blank lines (2) Line 44:80: E501 line too long (85 > 79 characters)

Line 5:80: E501 line too long (98 > 79 characters) Line 10:1: E302 expected 2 blank lines, found 1 Line 10:19: E231 missing whitespace after ',' Line 12:80: E501 line too long (83 > 79 characters) Line 18:80: E501 line too long (89 > 79 characters) Line 71:80: E501 line too long (83 > 79 characters) Line 74:1: E302 expected 2 blank lines, found 1 Line 77:80: E501 line too long (89 > 79 characters)

Line 36:80: E501 line too long (112 > 79 characters)

Line 38:80: E501 line too long (104 > 79 characters) Line 58:80: E501 line too long (80 > 79 characters) Line 60:80: E501 line too long (80 > 79 characters) Line 80:80: E501 line too long (114 > 79 characters) Line 86:80: E501 line too long (87 > 79 characters) Line 107:80: E501 line too long (112 > 79 characters)

Line 36:80: E501 line too long (112 > 79 characters)

Comment last updated at 2020-06-08 16:52:05 UTC
Dlux804 commented 4 years ago

@qle2 and @dickeygh Please look at it again. Most of your comments were suggestions for future things or questions.. I added TODOs in the code for your suggestions that we will turn into Github issues after approval.