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Dear Thorsten,
is there are reason why PolynomBOffset and PolynomAOffset are not implemented ?
SCregisterMagnets has it as an option but it is never used
https://github.com/ThorstenHellert/SC/blo…
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A small bug I found (I haven't investigated), with nnlo counterterm, with_bias=True:
N = Correlator()
with_bias = True
N.set({'output': 'bPk', 'multipole': 3, 'kmax': 0.3, 'xdata': kd, 'km': 0.7,…
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Met with multiple issues trying to install tmap into my Conda environments.
1) installing via "conda install -c tmap tmap"
This approach successfully installs a package called tmap, but I suspect …
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Hi,
I'm having issues right before the ESP calculation when the _-poleditin.txt is used in poledit. Despite using "addhydrogentocharged=False", _-poleditin.txt contains 4 more atoms (I suppose H at…
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I'm getting a compilation error (``invalid preprocessing directive #double``) because of this line:
https://github.com/lwang-astro/PeTar/blob/ab1eec771872600091c3520a68493038f558eaea/galpy-interfac…
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```
{version}: V1.9.1 (AGAS: V3.0), Git: unknown
{boost}: V1.80.0
{build-type}: release
{date}: Oct 27 2023 06:50:20
{platform}: linux
{compiler}: GNU C++ version 12.2.0
{stdlib}: GNU libst…
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**Submitting author:** @RayLei-TRI (Xiangyun Lei)
**Repository:** https://github.com/TRI-AMDD/GMP-featurizer/
**Branch with paper.md** (empty if default branch): JOSS
**Version:** v1.0.0
**Editor:** @…
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This is not urgent, just posting it here to keep track.
The following code can probably be converted to python and with vectorization tricks it should not be too slow: https://github.com/theochem/h…
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Hi Pierre,
I am Yan, one of the Ph.D. students of Cullan Howlett at the University of Queensland. I am working on applying the pybird pipeline to the DESI mocks. I am still trying to understand ho…
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Dear Sharc-md Developers
I was doing a simple optimization and frequency calculation using sharc & OpenMolcas given in the very first tutorial of sharc-md software where at first it creates one O…