atomlib 0.3

Description:

atomlib 0.3

atomlib: A modern, extensible library for creating atomic structures
atomlib is a package for creating, modifying, and controlling atomic structures. It draws heavy inspiration from previous tools like Atomsk and ASE, but attempts to provide a cleaner, more consistent interface that can be used from Python or a command line.
atomlib has minimal dependencies: numpy, scipy, and polars are required for core atom structure manipulation, and click is required for command line functionality.
Atomic representation & supported properties
Atomic structures are stored as polars DataFrames, providing a clean, immutable interface that maximizes expressiveness and minimizes errors.
For formats that allow arbitrary properties, these properties can be passed through transparently. atomlib has first-class support for fractional occupancy, Debye-Waller factors, atomic forces, and labels.
Translational symmetry is stored in Cell objects, which represent a fully generic cell. Atoms can be modified in any coordinate system that makes sense (global, local real-space, cell fraction, box fraction, etc.). Support for non-translational symmetry operations is limited at this point.
For more information, check out the example notebooks and the API documentation.
Currently supported file formats
File format support is still a work in progress. Where possible, parsers are implemented from scratch in-repo.
Most formats are implemented in two steps: Parsing to an intermediate representation which preserves all format-specific information, and then conversion to the generic Atoms & AtomCell types for manipulation & display.
This means you can write your own code to utilize advanced format features even if they're not supported out of the box.



Format
Ext.
Read
Write
Notes




CIF
.cif
:white_check_mark:
:x:
CIF1 & CIF2. Isotropic B-factor only


XCrysDen
.xsf
:white_check_mark:
:white_check_mark:



AtomEye CFG
.cfg
:white_check_mark:
:white_check_mark:
Currently basic format only


Basic XYZ
.xyz
:white_check_mark:
:white_check_mark:



Ext. XYZ
.exyz
:white_check_mark:
:white_check_mark:
Arbitrary properties not implemented


Special XYZ
.sxyz
:x:
:x:
To be implemented


LAMMPS Data
.lmp
:x:
:white_check_mark:



Quantum Espresso
.qe
:x:
:white_check_mark:
pw.x format


pyMultislicer
.mslice
:x:
:white_check_mark: