matsci-parse 0.6.0 → 0.7.1
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- package/README.md +49 -1
- package/dist/main.js +455 -397
- package/package.json +2 -2
package/README.md
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# matsci-parse
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A TypeScript-based library and web toolset for parsing, transforming, and analyzing atomistic materials science data, including crystal structures, symmetry data, and common simulation file formats.
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This project is written to be functional, allowing tree-shakability.
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---
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### Project overview
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#### `io/`
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Parsers and data models for multiple file formats:
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- CIF
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- VASP (POSCAR, CHGCAR)
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- Quantum ESPRESSO (pw)
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- Gaussian cube files
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- XYZ
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- XSF
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- AiiDA structure objects
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- Generic crystal and molecular structures
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#### `math/`
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Linear algebra and crystallographic geometry utilities:
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- Matrix operations
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- Coordinate transformations
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- Lattice calculations
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#### `symmetry/`
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Symmetry and reciprocal space tools:
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- Space group data and operations (using moyo-wasm)
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#### `units/`
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Unit systems and conversions:
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- Length units
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- Energy units
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- Angle units
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- General conversion utilities
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---
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### A frontend demo of some of the utilities possible is available (`webapp/`)
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