matsci-parse 0.5.3 → 0.7.0

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  1. package/README.md +53 -1
  2. package/dist/main.js +463 -310
  3. package/package.json +3 -2
package/README.md CHANGED
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- A library to unify and interconvert between common material science files types.
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+ Here’s a clean README-style summary based strictly on your actual structure (no assumptions added).
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+ ---
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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/`)