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https://github.com/materialsproject/pymatgen
hainm updated
6 years ago
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@nisse3000 How difficult would it be to add the order parameter for trigonal bipyramidal coordination to OrderParameters in pymatgen.analysis.structure_analyzer?
Example of structure with trigonal …
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I had problems when reading a magnetic cif file generated by ISOCIF.
It seems the 'parse_magmoms' method in cif.py have some problems.
First, the keys in data
'_atom_site_moment_crystalaxis_x'
'…
cyz11 updated
6 years ago
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I'm running into the following issue. Any ideas what I need to do to resolve the issue? I'm using a remote supercomputer so can't do anything to the central OS or anything like that.
## System
*…
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I've used the current template for the YAML file and added it as `doecode.yml` with updated info to one of our repos: https://github.com/materialsproject/MPContribs/blob/master/doecode.yml
Filling …
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https://github.com/materialsproject/pymatgen/blob/48b7a8b390c02fe6d8fbee96f137dc0526502f76/pymatgen/symmetry/analyzer.py#L1375
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## System
* Pymatgen version: 2017.9.23
* Python version: 3.6.2
* OS version: Windows 10 (not an OS issue)
## Summary
When using the `AdsorptionSiteFinder`, I get a `center_of_mass` issue whe…
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* @montoyjh on line https://github.com/materialsproject/pymatgen/blob/master/pymatgen/analysis/elasticity/strain.py#L162
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So I'm running workflows which occasionally have to join then fork back outwards, so as a trivial example..
```
FW1
V
FW2 FW3
V
FW4
V
FW5 FW6
```
If I run two parallel processes of `rlaunch …
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Hi @i2y, I don't know how else to reach you, so I apologize for posting this issue here. I came across what I think is a Python package of yours on PyPi called [emmet](https://pypi.python.org/pypi/emm…