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As brought up by @chrisiacovella in a recent meeting, the SMILES --> 3d structure functionality does not generate the same 3d structure each time. I've dug around `openbabel` a little bit, but I haven…
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Dear devs,
I was calculating some IR spectra using AIMD and noticed that there are large discrepancies between spectra from my local server and from Piz Daint. To investigate, I set up some tests u…
l00ki updated
3 years ago
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Hello Devs.
First of all, thanks for taking on this very important piece of work.
I'm using your 3.0 project on 32bit windows. I get some warnings that I'm uncomfortable with, given the operatio…
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This would be in C++ or JavaScript. It goes far back to some of my original ideas about algorithmic composition, and is related to the idea of parametric composition in chord spaces.
Unlike the par…
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# Validate learning function
:warning: THIS REPORT IS NO LONGER VALID DUE TO BUG FIX IN TARGET NETWORK INITIATION c7a83d267a58df468d3c0240f3286cd2462fa975 :warning:
Below you will find a validati…
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### System information
- **Have I written custom code (as opposed to using a stock example script provided in TensorFlow):** Yes
- **OS Platform and Distribution (e.g., Linux Ubuntu 16.04):** Ubuntu…
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# Problem description
The translated code is not working in when eager execution (default in tf2) is enabled. I thas similar behaviours as the PyTorch code. I will, therefore need to compare the tw…
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```
===> Generating temporary packing list
[0/1] cd /usr/ports/math/universal/work/.build && /usr/local/bin/cmake -DCMAKE_INSTALL_DO_STRIP=1 -P cmake_install.cmake
-- Install configuration: "Rele…
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I've been updating all of the sums-of-squares code for underactuated. While it's fresh in my head, I want to go ahead and knock this long-time missing feature out.
This will be an updated, modernize…
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**Submitting author:** @jodemaey (Jonathan Demaeyer)
**Repository:** https://github.com/Climdyn/qgs
**Version:** v0.2.0
**Editor:** @harpolea
**Reviewer:** @eviatarbach, @sadielbartholomew
**Archive:*…