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https://arxiv.org/abs/1706.06689
> In the last few years, we have seen the transformative impact of deep learning in many applications, particularly in speech recognition and computer vision. Inspi…
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Hi,
I've been using cclib for some time now and I often create a [`pandas.DataFrame`](https://pandas.pydata.org/) object out of logfiles using cclib. This makes it very easy to deal with lots of re…
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Currently the package is a little broken - I assume due to your ASE and JuLIP packages changing underneath it.
In fixing, I got as far as:
```
diff --git a/src/calculators.jl b/src/calculators.jl…
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When I do classification, I ran into this bug:
> Traceback (most recent call last):
> File "learn.py", line 33, in
> model = NeuralNet(data_set, model3d.cnn,cuda=True,ngpu=1,plot=True, ta…
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When trying to access an embargoed entry, it would be helpful to have some information regarding the collection it belongs to. I have an inaccessible entry but do not know which of about 50 collecti…
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Hi,
I am trying to run the tests on examples/, but I am running into the following error:
`Traceback (most recent call last):
File "/path/rmg.py", line 41, in
from rmgpy.rmg.main import RMG, in…
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IN02716942
Current MPI modules are incompatible with ORCA computational chemistry software
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Consider the following code:
START_TEST(foo)
{
struct bar *barr;
barr = create_bar();
ck_assert(barr != NULL);
do_something_with_bar(barr);
ck_assert_int_eq(barr->a, 1);
…
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Thanks for sharing the ggnn code. I am a little confused by the concept of layers. It seems that in the [earlier version of the codebase](https://github.com/Microsoft/gated-graph-neural-network-sample…
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It would be great to move the finite difference code Python-side for a variety of reasons.
This would require the following steps:
- [x] Finished exporting `CdSalcList` to Python, see `psi4/src/ex…