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there are a lot of tools that parse LaTeX, but unsure of how easy it is to reliably extract logical groupings of TeX.
To narrow the scope of the survey, exclude tools that rely on conversion to so…
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During the OPTIMADE meeting of 21-10-2022 and in the discussion on the trajectory endpoint #377, the idea was raised to have a more universal way of sharing large data objects that may be too large to…
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**Submitting author:** @mcgalcode (Max C. Gallant)
**Repository:** https://github.com/mcgalcode/pylattica
**Branch with paper.md** (empty if default branch): paper
**Version:** v0.1.2
**Editor:** @ric…
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Currently, the mixed precision builds are failing the deterministic LiH dimer tests.
https://cdash.qmcpack.org/CDash/queryTests.php?project=QMCPACK&date=2019-02-07&filtercount=1&showfilters=1&field1=…
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Hi, I encounter the same problem as in https://github.com/facebookresearch/LAMA/issues/10.
And I found the reason why 2 examples are filtered is that the `obj_label` are `1970s` and `1990s`. And in `…
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Disagreement between CPU and GPU DMC total energies was observed for a water molecule in periodic boundary conditions (8 A cubic cell, CASINO pseudopotentials, Titan at OLCF, QMCPACK 3.6.0). Issue or…
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**Submitting author:** @samwaseda (Osamu Waseda)
**Repository:** https://github.com/samwaseda/mamonca
**Branch with paper.md** (empty if default branch): joss-paper
**Version:** v.0.0.7
**Editor:** @k…
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**Submitting author:** @jcorbino (Johnny Corbino)
**Repository:** https://github.com/jcorbino/mole
**Branch with paper.md** (empty if default branch):
**Version:** v3.0
**Editor:** @jedbrown
**Review…
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Hi!
I have tried to follow the documentation for the water molecule, but I used the cc-pvdz basis set (see my bug report you fixed recently).
Now, I get an error about inconsistent dimensions in ten…
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I'm trying to simply install cellrank into a conda environment and load it within a jupyter notebook. Seems like package version incompatibilities are present.
```zsh
conda create -c cond…