Mapping trajectory #239
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Mapping trajectory #239
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Contributor
mehradans92
commented
Sep 1, 2020
•
mehradans92
commented
- Setup workflow for CG of an AA simulation using iter_from_traj based of a trajectory from GROMACS
- Added mapped RDF.
- Added tutorial to examples/08. Molecules CG Mapping.ipynb.
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Hello @mehradans92! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found: There are currently no PEP 8 issues detected in this Pull Request. Cheers! 🍻 Comment last updated at 2021-09-03 17:43:34 UTC |
whitead
requested changes
Sep 1, 2020
…ion, fixed import mda importing
whitead
requested changes
Sep 21, 2020
| { | ||
| "ename": "ValueError", | ||
| "evalue": "in user code:\n\n /home/mgholiza/.conda/envs/hoomd-tf2/lib/python3.7/site-packages/tensorflow/python/keras/engine/training.py:806 train_function *\n return step_function(self, iterator)\n /home/mgholiza/.conda/envs/hoomd-tf2/lib/python3.7/site-packages/hoomd/htf/simmodel.py:116 call *\n out = self.compute(*inputs[:self._arg_count])\n /home/mgholiza/.conda/envs/hoomd-tf2/lib/python3.7/site-packages/tensorflow/python/eager/def_function.py:780 __call__ **\n result = self._call(*args, **kwds)\n /home/mgholiza/.conda/envs/hoomd-tf2/lib/python3.7/site-packages/tensorflow/python/eager/def_function.py:814 _call\n results = self._stateful_fn(*args, **kwds)\n /home/mgholiza/.conda/envs/hoomd-tf2/lib/python3.7/site-packages/tensorflow/python/eager/function.py:2828 __call__\n graph_function, args, kwargs = self._maybe_define_function(args, kwargs)\n /home/mgholiza/.conda/envs/hoomd-tf2/lib/python3.7/site-packages/tensorflow/python/eager/function.py:3171 _maybe_define_function\n *args, **kwargs)\n /home/mgholiza/.conda/envs/hoomd-tf2/lib/python3.7/site-packages/tensorflow/python/eager/function.py:2622 canonicalize_function_inputs\n self._flat_input_signature)\n /home/mgholiza/.conda/envs/hoomd-tf2/lib/python3.7/site-packages/tensorflow/python/eager/function.py:2713 _convert_inputs_to_signature\n format_error_message(inputs, input_signature))\n\n ValueError: Python inputs incompatible with input_signature:\n inputs: (\n Tensor(\"IteratorGetNext:0\", shape=(160, 3), dtype=float32),\n Tensor(\"IteratorGetNext:1\", shape=(160, 128, 4), dtype=float32),\n Tensor(\"IteratorGetNext:2\", shape=(3, 3), dtype=float32),\n Tensor(\"IteratorGetNext:3\", shape=(), dtype=float32))\n input_signature: (\n TensorSpec(shape=(None, 128, 4), dtype=tf.float32, name=None),\n TensorSpec(shape=(None, 4), dtype=tf.float32, name=None),\n TensorSpec(shape=(None, 3), dtype=tf.float32, name=None),\n TensorSpec(shape=(), dtype=tf.float32, name=None))\n", | ||
| "output_type": "error", |
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You have errors in your notebook it appears.
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@mehradans92 is this PR done yet? |
hgandhi2411
reviewed
Mar 10, 2021
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@mehradans92 There are a few empty files in your changes. Were they committed by accident? |
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@hgandhi2411 No, they are not empty. |
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