xcore
Xcore is a crystallographic space group library written in Python.
Usage
>>> from xcore import UnitCell, SpaceGroup
>>> spgr = SpaceGroup("Pnma")
>>> spgr.info()
Space group Pnma
Number 62
Schoenflies D2h^16
Hall -P 2ac 2n
H-M symbol Pnma
Laue group mmm
Point group mmm
Orthorhombic
Centrosymmetric
Order 8
Order P 8
# +(0.0 0.0 0.0), Inversion Flag = 0
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
# +(0.0 0.0 0.0), Inversion Flag = 1
-x,-y,-z
x+1/2,y,-z+1/2
-x+1/2,y+1/2,z+1/2
x,-y+1/2,z
or:
>>> cell = UnitCell((19.9020, 10.1561, 24.6892, 105.88), "P21/c", name="SSO", composition="Si80 O163") >>> cell.info() Cell SSO (Si80 O163) a 19.9020 al 90.00 b 10.1561 be 105.88 c 24.6892 ga 90.00 Vol. 4799.90 Spgr P121/c1
Installation
pip install xcore
Requirements
Python2.7
Numpy
Pandas
Inspired by (and built on) sginfo.
1 maintainer
Metadata
1 maintainer
Release files for xcore 0.7.2
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | Provenance | Actions |
|---|---|---|---|---|
| xcore-0.7.2.tar.gz | 135.8 kB | Without provenance | Details for xcore-0.7.2.tar.gz |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
|---|---|---|---|---|
| xcore-0.7.2-cp27-cp27m-win_amd64.whl | CPython 2.7 | CPython 2.7 pymalloc | Windows x86-64 | Details for xcore-0.7.2-cp27-cp27m-win_amd64.whl |
Total release size: 351.9 kB
Release files / xcore-0.7.2.tar.gz
| Download URL | xcore-0.7.2.tar.gz |
|---|---|
| Size | 135.8 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
Release files / xcore-0.7.2-cp27-cp27m-win_amd64.whl
| Download URL | xcore-0.7.2-cp27-cp27m-win_amd64.whl |
|---|---|
| Size | 216.2 kB |
| Tags | CPython 2.7 CPython 2.7 pymalloc Windows x86-64 |
|
SHA-256 checksum How to use checksums |
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No |
Security for xcore 0.7.2
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