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## System
- Pymatgen version: u'3.4.0'
- Python version: python 2.7
- OS version: ubuntu14.04
## Summary
get_reduced_structure method of IStructure not work,
``` python
fn = "Si-51688.cif"
si = mg.…
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## System
- Pymatgen version: master
## Summary
- Currently, the Outcar **init** is a big mess with elastic property and NMR reading all bundled in. Note that OUTCAR parsing is by nature very calculat…
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## System
- Pymatgen version: :3.3.5
- Python version: :python2.7.11
- OS version: OS EI Capitan 10.11.4
## Summary
- The command "%matplotlib" can`t run
## Example code
from pymatgen.matproj.rest …
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## System
- Pymatgen version: master
- Python version: 2.7.*
- OS version: Mac
## Summary
The structure changes _very_ drastically upon calling "get_primitive_standard_structure".
## Example code
``…
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## System
- Pymatgen version: 3.0.10
- Python version: 2.7.6
- OS version: Ubuntu 12.04 LTS
## Summary
- get_entries_in_chemsys does not seem to work any more
I have been using pymatgen to calculate …
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when use IStructure.from_file read some cif file such as [test](https://drive.google.com/open?id=0B7DapXLbWsRKcWdyVDk3REJPTEU) will raise UnicodeEncodeError.
```
si = mg.IStructure.from_file(file…
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Hi Kiran,
We probably should add the GPL license comments into the source files. I could not find them in the files I looked at. Could you please take care of this.
Thanks,
Richard
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Hi
I would like to use interstitial package in pymatgen.
I installed cython, voro++ and zeo++ on a linux machine separately, but I don't see any cython_wrapper code as mentioned in the following link…
ghost updated
8 years ago
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Not being a materials scientist, perhaps I am simply naive, but I find some of the current block assignments to be surprising. The relevant code is:
> ```
> @property
> def block(self):
> """
> …
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Some band gap output analyzed from static run is not correct.
This may be related to the definition of valence band maximum and conduction band minimum with occupation of "occu > 1e-8" in vasp_output…