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### Information
- **Qiskit Nature version**:
- **Python version**:
- **Operating system**:
### What is the current behavior?
when apply FreezeCoreTransformer to driver, and pass it to E…
anhph updated
3 years ago
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### Information
- **Qiskit Terra version**: 0.17.4
- **Python version**: 3.8.10
- **Operating system**: Windows 10
### What is the current behavior?
Script terminates with `IndexError…
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**Submitting author:** @WilkAndy (Andy Wilkins)
**Repository:** https://github.com/idaholab/moose
**Version:** Snapshop 21-November-14
**Editor:** @jedbrown
**Reviewers:** @smolins, @volpatto
**Ar…
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Here's the reproducible:
```
In [3]: m = Chem.MolFromSmarts('C-[N,O]')
...: d2d = Draw.MolDraw2DSVG(250,200)
...: d2d.DrawMolecule(m)
-------------------------------------------------------…
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**Describe the bug**
It seems like I'm able to trigger a non-converging scf from time to time (maybe every 50 runs).
**Describe settings used**
With the following Dockerfile, on an Ubuntu 18.…
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## Overview
I found that adding an OpenMP collapse directive reduced the FlexChem runtime by 12% (with 20 threads) to 32% (with 50 threads). [GEOS-Chem version 12.9.2, Intel 19.0.5 compiler] I suspec…
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The following error results when running the code sample that follows. Run with `two_qubit_reduction=False` on the convertor and it works fine. I think the problem is more likely in the code in Terra,…
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**Describe the bug**
do concurrent option is failing with older gfortran
[bylaska@arrow13 src]$ gfortran -v
Using built-in specs.
Target: x86_64-redhat-linux
Configured with: ../configure --pre…
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Hi everyone at the galaxy project!
It looks really nice and haven't really looked at it in more detail yet, so apologies if my questions is redundant and answered somewhere in the documentation. I …
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Hi,
I'm currently trying to program a molecule generator using the ETKGD module. Unfortunately, I can't find out how to convert the output of it to a list of SMILES. Is this possible, or is there ano…