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As a newcomer to computational chemistry, I'm finding it difficult to find the source for certain datasets that are hosted in deepchem's AWS server. I've been specifically looking for papers or datase…
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Supersedes #26
Use the entity resolver service to determine if editors already exist as agents in RIALTO Core.
- [ ] Create a URI immediately in a named graph associated with WoS
- [ ] Associa…
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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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I have tried to compile latest version on power9 and it failed on one of the tests.
TEST 17/22 rot:csrot_inc_0 [FAIL]
ERR: test_rot.c:109 expected -2.148e-01, got 3.125e-01 (diff -5.273e-01, tol …
omula updated
6 years ago
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This issue is intended to house discussion about the question in the title.
https://github.com/NWChemEx-Project/SimulationDevelopmentEnvironment/blob/master/reference_data/generate_basis.py
will r…
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I have been trying to compile Vreco_CPMD since last week on Ubuntu18.04 bionic, which is installed on my laptop; but every effort is ended into failure. Up to configure every thing goes well but when …
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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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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…