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Fixing some errors and structure of README.md
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2AUK committed Nov 7, 2023
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Expand Up @@ -10,7 +10,7 @@ A Rust implementation of the RISM equations
- Picard, Ng, and MDIIS Solvers (more to come!)
- Compressed solvent-solvent solutions (for solving subsequent solute-solvent problem)
- Solvation free energy densities
- Thermodynamical data (Partial Molar Volume, Isothermal Compressibility,etc.)
- Thermodynamical data (Partial Molar Volume, Isothermal Compressibility, etc.)
- Arbitrary inputs can be defined (though no guarantee everything will converge...)

#### Potentials
Expand All @@ -32,7 +32,9 @@ pyRISM can be installed with `make install`.
### Usage
Currently, the calculator is focused for command-line usage with a very minimal library interface.
This will change soon with bindings in both Rust and Python.

The command-line tool can be called with:

`rism [OPTIONS] <input_file.toml>`

The list of options:
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