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Note: I am transcribing comments from the gdoc to issues.
@jwrosewell suggests changing the statement that "primarily non-technical" mechanisms are out of scope to those which "do not have any tech…
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Issue Documentation is http://handbook.arctosdb.org/how_to/How-to-Use-Issues-in-Arctos.html
**Is your feature request related to a problem? Please describe.**
We have received repeated inquiries f…
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Dear developers,
while trying out the new PySCF release in a fresh virtual environment (Python 3.9.7, Linux-5.10.70-1-MANJARO-x86_64-with-glibc2.33) I noticed that it always segfaults, even for simpl…
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In [section 4.4](https://w3c.github.io/vc-data-model/CR/2019-03-26/#credential-subject), the term 'credentialSubject' is defined, suggesting a relation between the credential in which it is included a…
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This is the current situation for 1.8.1
Should be "GPS" and "XMP".
Other such issue…
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It would be nice to calculate LDOS contribution on real-space grids
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Sorry for raising this question this late.
For the SAMPL8 physical_properties pKa challenge, we are asked to give the RELATIVE FREE ENERGY PREDICTIONS between the reference microstate to every other …
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**Describe the bug**
xtb single point energy output from orca different from direct xtb calculation
**To Reproduce**
I installed xtb version 6.4.1 (downloaded the zip) using meson on the univ…
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### Environment
- **Qiskit Nature version**: 0.2.2
- **Python version**: 3.9.7
- **Operating system**: x86_64 GNU/Linux
### What is happening?
I tried to set up UCCSD ansatz to for `VQEProgram`…
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I am trying to explore a new functionality implemented in version 7.7.0beta (MonteCarloFlexibleBarostat) but I've encountered an issue with the dcd reporter in version 7.7.0beta.
Perhaps this prob…