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Hi all,
I am wondering how this python/cobaya implementation of `hillipop` compares with previously published results. I had a look at https://arxiv.org/abs/1609.09730, which quotes a chi2 of 9995.…
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Are we ready to start submitting calculations? We have three molecule collections ready (solvated amino acids, dipeptides, and DES370K). We have agreement on the level of theory to use and what quan…
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Hi OpenMM Developers,
I have been converting some parameters from tinker to openmm and (especially after the fix in #3376 ) this has been mostly successful. I did have an issue today with the conve…
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I want to add an Ewald summation and test how fast it can perform(If it can be fast enough then I can port the code to our autodiff multipole forcefield). So I want to ask how can I run a simulation …
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Hi,
@yaojian95 has been working a bit on poltens dust maps produced by @giuspugl in https://github.com/galsci/pysm/pull/97, in order to estimate non-Gaussianity. He has computed power spectra for di…
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Hi Will,
I'm not entirely sure that this is a Polychord issue, so bear with me.
I'm running Montepython with Polychord (--method PC) with Planck 2018 data and likelihoods (plc-3.01). My input pa…
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In `matlab` element types are detected looking at attributes likes `BendingAngle`, `PolynomB` etc... while in python it checks the class.
This leads to issues when a lattice in `matlab` can be genera…
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The placement of the elements seem to be incorrect when we specify X_E or X_S of an element. The center of the element is moving depending on the value of X_E or X_S. Here is a minimal example:
```…
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"RSBench represents the multipole method of perfoming continuous energy macroscopic neutron cross section lookups."
perfoming->performing
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The following reproducer is reduced from the [BigDFT application](http://bigdft.org/Wiki/index.php?title=BigDFT_website). Flang is not able to compile this and gives an error on line 10:
>flang -O0…