-
## 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
``…
-
Getting spacegroup with the following CIF results in a segfault at tolerances
-
When run_cal is called with is_matrix=false, the folder names extracted from the first line of the POSCAR file contain spaces which not every cluster can handle.
Proposed change: change line 282 from…
-
## System
- Custodian version: 0.8.8
- Python version: 2.7.11
- OS version: Red Hat Enterprise Linux Server release 6.3 (Santiago)
- MPenv version: sjtu branch
- pymatgen version: 3.5.0 (develop mode…
-
There seems to be an error in the atom sorting process for slabs created from bulk atoms objects. The following example:
``` javascript
from ase.lattice.cubic import FaceCenteredCubic as fcc
from ase…
jboes updated
8 years ago
-
These structures worked with cif2cell but won't work for me in the latest version.
They all generate different error messages but the biggest issues seem to be with the POSCAR type structures.
[pro…
-
I get the following error when trying to save a structure to a database:
"IndexError: list index out of range" in anonymous_wyckoff_sequence() in representativesites.py
The problem occurs for both .…
-
hello, I use SlabGenerator.get_slab to generate ZnO(010) surface, while I got more atoms and wrong POSCAR format。 why?
My code is following:
ZnO=Structure.from_file("ZnO.cif",primitive=False)
Al55=S…
-
This is what pmg.io.vasp.Kpoints has in 3.1.5.
``` python
#Assume explicit KPOINTS if all else fails.
style = Kpoints.supported_modes.Cartesian if style == "ck" \
else Kpo…
-
when I use
sym=SpacegroupAnalyzer(IStructure.from_file("POSCAR",False, False))
prim = sym.get_primitive_standard_structure(international_monoclinic=False)
It has errors. It's the first time …