Dlux804 / McQuade-Chem-ML

Development of easy to use and reproducible ML scripts for chemistry.
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Adding tf-keras based neural network to pipeline #61

Closed Dlux804 closed 4 years ago

Dlux804 commented 4 years ago

Added Keras/Tensorflow dense neural network to the pipeline.

Added output organization into zip folder

Updated conda environment

Plenty of #TODO still left

pep8speaks commented 4 years ago

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

Line 114:80: E501 line too long (119 > 79 characters) Line 115:80: E501 line too long (118 > 79 characters) Line 116:80: E501 line too long (128 > 79 characters) Line 117:80: E501 line too long (130 > 79 characters) Line 119:80: E501 line too long (102 > 79 characters) Line 120:80: E501 line too long (116 > 79 characters) Line 121:80: E501 line too long (118 > 79 characters) Line 122:80: E501 line too long (128 > 79 characters) Line 123:80: E501 line too long (130 > 79 characters) Line 137:80: E501 line too long (120 > 79 characters) Line 138:80: E501 line too long (118 > 79 characters) Line 139:80: E501 line too long (112 > 79 characters) Line 140:80: E501 line too long (130 > 79 characters) Line 143:80: E501 line too long (104 > 79 characters) Line 144:80: E501 line too long (121 > 79 characters) Line 145:80: E501 line too long (118 > 79 characters) Line 146:80: E501 line too long (112 > 79 characters) Line 147:80: E501 line too long (130 > 79 characters) Line 164:80: E501 line too long (119 > 79 characters)

Line 95:80: E501 line too long (86 > 79 characters) Line 140:80: E501 line too long (83 > 79 characters) Line 143:80: E501 line too long (82 > 79 characters) Line 175:43: E203 whitespace before ',' Line 175:44: E231 missing whitespace after ',' Line 175:54: E231 missing whitespace after ',' Line 175:58: E231 missing whitespace after ',' Line 175:80: E501 line too long (116 > 79 characters) Line 175:86: E251 unexpected spaces around keyword / parameter equals Line 175:88: E251 unexpected spaces around keyword / parameter equals Line 175:97: E251 unexpected spaces around keyword / parameter equals Line 175:99: E251 unexpected spaces around keyword / parameter equals Line 175:109: E251 unexpected spaces around keyword / parameter equals Line 175:111: E251 unexpected spaces around keyword / parameter equals

Line 2:80: E501 line too long (94 > 79 characters) Line 15:80: E501 line too long (95 > 79 characters) Line 29:80: E501 line too long (81 > 79 characters) Line 33:80: E501 line too long (107 > 79 characters) Line 34:80: E501 line too long (94 > 79 characters) Line 47:80: E501 line too long (109 > 79 characters) Line 66:80: E501 line too long (91 > 79 characters) Line 73:80: E501 line too long (98 > 79 characters) Line 75:80: E501 line too long (111 > 79 characters) Line 79:43: E261 at least two spaces before inline comment Line 79:80: E501 line too long (81 > 79 characters)

Line 68:80: E501 line too long (124 > 79 characters)

Line 22:1: E402 module level import not at top of file Line 23:1: E402 module level import not at top of file Line 24:1: E402 module level import not at top of file Line 29:14: E201 whitespace after '(' Line 29:23: E251 unexpected spaces around keyword / parameter equals Line 29:25: E251 unexpected spaces around keyword / parameter equals Line 29:37: E251 unexpected spaces around keyword / parameter equals Line 29:39: E251 unexpected spaces around keyword / parameter equals Line 29:57: E251 unexpected spaces around keyword / parameter equals Line 29:59: E251 unexpected spaces around keyword / parameter equals Line 29:80: E501 line too long (89 > 79 characters) Line 35:80: E501 line too long (112 > 79 characters) Line 37:80: E501 line too long (86 > 79 characters) Line 38:80: E501 line too long (118 > 79 characters) Line 46:80: E501 line too long (105 > 79 characters) Line 74:80: E501 line too long (112 > 79 characters) Line 75:80: E501 line too long (82 > 79 characters) Line 79:80: E501 line too long (112 > 79 characters) Line 114:80: E501 line too long (94 > 79 characters) Line 116:80: E501 line too long (101 > 79 characters) Line 122:80: E501 line too long (82 > 79 characters) Line 174:80: E501 line too long (83 > 79 characters) Line 177:8: W291 trailing whitespace Line 178:80: E501 line too long (80 > 79 characters) Line 179:80: E501 line too long (109 > 79 characters) Line 180:80: E501 line too long (98 > 79 characters) Line 181:80: E501 line too long (107 > 79 characters) Line 190:80: E501 line too long (108 > 79 characters) Line 197:80: E501 line too long (115 > 79 characters)

Line 50:80: E501 line too long (93 > 79 characters) Line 82:80: E501 line too long (84 > 79 characters) Line 93:80: E501 line too long (87 > 79 characters) Line 115:80: E501 line too long (84 > 79 characters) Line 129:80: E501 line too long (103 > 79 characters) Line 130:80: E501 line too long (99 > 79 characters) Line 131:80: E501 line too long (84 > 79 characters) Line 143:80: E501 line too long (87 > 79 characters)

Line 32:80: E501 line too long (81 > 79 characters) Line 33:80: E501 line too long (89 > 79 characters)

Line 46:80: E501 line too long (81 > 79 characters) Line 48:22: E261 at least two spaces before inline comment Line 48:22: E262 inline comment should start with '# ' Line 48:80: E501 line too long (111 > 79 characters) Line 67:21: E303 too many blank lines (2) Line 67:80: E501 line too long (111 > 79 characters) Line 73:80: E501 line too long (81 > 79 characters) Line 74:80: E501 line too long (109 > 79 characters) Line 125:80: E501 line too long (102 > 79 characters) Line 148:80: E501 line too long (89 > 79 characters) Line 153:80: E501 line too long (83 > 79 characters) Line 170:21: W292 no newline at end of file Line 170:21: W292 no newline at end of file Line 170:21: W292 no newline at end of file