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I am outlining some key points mainly for the purpose of quality control and the efficiency of operations. Please comment missed points below, and I will update them back here. To make it as short as …
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I'm fairly new to Linux, so please forgive any ignorance, but my understanding was that the package should install without issue so long as I followed the directions on the homepage.
The import pro…
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```cm.fit_transform([[['Br'], [[0, 0, 0]]]])```
=>
```KeyError: 'Br'```
I guess there's a lookup table for charges somewhere, and Br and potentially other atoms are missing from it?
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I would like to fit with GAP the PES of molecules using SOAP. As a test, I am using a glycine molecule (500 training points).
So far, I get high Mean Absolute Errors on the training set (the errors a…
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Dear Author:
An error occured. I used "pip3 install moltemplate" to install latest version, then I typed "moltemplate.sh system.lt" and it told me that :
moltemplate.sh v2.17.10 2020-6-12
Tra…
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**Submitting author:** @Datseris (George Datserus)
**Repository:** https://github.com/JuliaDynamics/DynamicalSystems.jl
**Version:** v0.11.0
**Editor:** @kyleniemeyer
**Reviewer:** @dhhagan
**Arc…
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### Informations
- **Qiskit Aqua version**:
- **Python version**:
- **Operating system**:
### What is the current behavior?
### Steps to reproduce the problem
### What is t…
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Following on some interaction on slack, I suggest reviewing the [required python version](https://github.com/Qiskit/qiskit/blob/master/docs/install.rst) on the documentation.
I was using 3.5.4 which …
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When showing QCArchive to potential new users and collaborators, we do not make a strong distinction between the software ecosystem and the central MolSSI instance. This can lead to confusion. For exa…
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### Informations
- **Qiskit Aqua version**: 0.5.1
- **Python version**: 3.6.6
- **Operating system**: MacOS Mojave
### What is the current behavior?
When I try to run a VQE job I get t…