Brian DeCost issues

Results 5 issues of


                                            Brian DeCost

compute bond angle cosines inside ALIGNNAtomWise.forward to ensure al…

this PR addresses autograd forces in ALIGNNAtomWise, in light of discussion at #113 - moves autograd toggle on relative displacement vectors to the start of ALIGNNAtomWise.forward - re-computes bond angle...

cross-validation comparison with ReLU and Swish

Benchmark ReLU vs Swish performance and workload -- I ran some informal comparisons between ReLU networks and swish networks this summer, but didn't record computational workload or run the tests...

Fix version logging for non-local installations

[current version logging](https://github.com/usnistgov/alignn/blob/4e5e1ea47ae379204480e0e5a10244c158993d06/alignn/config.py#L21) assumes that code is running from a working directory under the alignn repository, and logs the current commit hash to the full configuration datafile. to support use...

clean up train.py for clarity and flexibility

we've ended up with a lot of complex logic in the main training script -- I think we should consider moving ignite event handler definitions out of the main `train_dgl`...

load graph data directly from disk to reduce memory requirements for large datasets

e.g. the MEGNet dataset is rather large; so are OQMD and AFLOW proposal: store graph data in hdf5 using dataset index as main dataset keys Alternate key: use the structure...