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pyscf:
```
from pyscf import gto
mol_h2o = gto.M(atom = 'N 0 0 0.2; N 0 0 0', basis = 'sto-3g')
from pyscf import scf
rhf_h2o = scf.RHF(mol_h2o)
e_h2o = rhf_h2o.kernel()
```
prints conve…
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**1. About Question reasoning type selection:**
> Notice that Question reasong type **is determined before** excuting graph segmentation, but seems like both the code & paper don't mention how to det…
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{mac OS 10.12.6, pyspinw}
Hi
I can see structures within spinw objects ok. For example:
```
from transplant import Matlab
from transplant import MatlabStruct
m=Matlab('/Applications/pyspinw.a…
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Running the upload command results in this error
ch57x-keyboard-tool upload < gto-mapping.yaml
Error: single endpoint is expected
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Some basis sets, for example the def2-* sets, are meant to be used with ECPs for the heavier elements.
Unless I'm doing something wrong, the ECPs always need to be requested explicitly, e.g:
`gto.…
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There are no tests for now, but they should be implemented.
Basic tests:
- GTO and STO integrals / matrix elements
- Core guess energies
- Restricted and unrestricted calculations (code is the s…
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### What happens?
I am writing functions in PL/Python in Greenplum (GP) with three main steps:
1. Using DuckDB to read GP tables.
2. Calculating a result table, "rst," in DuckDB, extracting the…
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Hi devs,
I am looking at adding a new calculator in order to use pysisypus with our own code for ground and excited states (VOTCA, github.com/votca). I have looked at some of the existing calculato…
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I'm using the library to modify gerbers, but aperture macros (AMs) are not being correctly persisted after the file is written out. Sample code is below:
```
f = gerber.read('test.gto')
f.write('test…
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Hi!
I wonder how to get CI coefficients using the SHSISCF solver. Specifically, it returns just an integer instead of a float array :
```
from pyscf import gto, scf, fci
from pyscf.shciscf im…