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_Issue [HLA-648](https://jira.stsci.edu/browse/HLA-648) was created on JIRA by [Michele De La Pena](https://jira.stsci.edu/secure/ViewProfile.jspa?name=mdelapena):_
Rick and Steve report the units …
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How do you open it?
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I tried to create the input files using [this example](https://github.com/JaGeo/LobsterPy/tree/main/examples/Create_inputs_example) for vasp and lobster via lobsterpy as follows, but failed:
```pyt…
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The `nelec` property as defined in https://github.com/pyscf/pyscf/blob/009f1d3899fbdd809fb4d73c9b06a7ab7b4b5e56/pyscf/pbc/gto/cell.py#L952 assumes that `self.nelectron`, `self.spin`, `nalpha` and `nbe…
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I'm getting times ~15 seconds per band structure, which seems a little slow for what this is. Perhaps worth making heavier use of numpy for this.
Would also recommend an additional variant citing …
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especially for MemoryMapping:
https://www.kernel.org/doc/Documentation/vm/hugetlbpage.txt
http://lxr.free-electrons.com/source/tools/testing/selftests/vm/map_hugetlb.c
(needs changes by administrator)…
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Running FBPIC with MPI domain decomposition on CPUs produced spurious fields at the domain boundaries. In addition I've seen a few very high-energy ions with normalized momenta in excess of 10^11. See…
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* **GO term ID and label for which you request a definition update**
GO:0043490 malate-aspartate shuttle
* **Missing Xref**
These are the Xref that are missing:
Add MetaCyc ref MALATE-ASPARTA…
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Hello guys,
I have been trying to convert a H5 file generated by OpenMolcas (CASSCF). I am interested in the 2nd root and natural orbitals, i.e. S2. So I did,
penny test.h5 -r 2 -n -c molden -f -o r…
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Hi Wenli!
I would like to convert an .molden to .wfn, but I got the following error message on a MacOX:
Segmentation fault: 11
I compiled the file with gfortran.
Is there a way to solve the prob…