Staging for merging into master

Cleaning up a lot of extra files Updated README.md Next is to just fix up the minimal python interface
2AUK · Nov 7, 2023 · 2355a25 · 2355a25
1 parent 8cdee94
commit 2355a25
Show file tree

Hide file tree

Showing 221 changed files with 175 additions and 769,928 deletions.
diff --git a/Cargo.lock b/Cargo.lock
diff --git a/Cargo.toml b/Cargo.toml
@@ -2,7 +2,7 @@
 # `name` here is name of the package.
 name = "pyrism"
 # these are good defaults:
-version = "0.2.0"
+version = "0.3.0"
 edition = "2021"
 
 

diff --git a/Makefile b/Makefile
@@ -0,0 +1,3 @@
+install:
+	pip install .
+	cargo install --path . --profile release
diff --git a/README.md b/README.md
@@ -3,10 +3,15 @@ pyRISM
 [//]: # (Badges)
 [![DOI](https://zenodo.org/badge/267991398.svg)](https://zenodo.org/badge/latestdoi/267991398)
 
-A Python implementation of the RISM equations
+A Rust implementation of the RISM equations
 
 ### Currently Implemented Features
-- XRISM and DRISM for neat liquids and solute-solvent systems
+- XRISM and DRISM for neat liquids, mixtures, and solute-solvent systems
+- 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.)
+- Arbitrary inputs can be defined (though no guarantee everything will converge...)
 
 #### Potentials
 - Lennard-Jones Potential
@@ -19,17 +24,28 @@ A Python implementation of the RISM equations
 - Kovalenko-Hirata (KH)
 - Partial Series Expansion (PSE-n)
 
-### Command-line Usage
-Pass the input file as an argument to `rism_ctrl.py`
-
-`python rism_ctrl.py INPUT.toml <True/False [OPTIONAL, default=False]> <Temp [OPTIONAL]>`
-
-The second argument allows you to define whether pyRISM outputs the correlation functions to files.
-The third argument allows you to override the temperature set in the `.toml` file.
-Example input files are provided in `pyrism\data` with references in `pyrism\data\README.md`
-
+### Installation
+The code requires a system installation of [OpenBLAS](https://github.com/OpenMathLib/OpenBLAS/wiki/Precompiled-installation-packages) and the [Rust](https://www.rust-lang.org/tools/install) compiler.
+
+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:
+```
+[-h|--help]      Show help message
+[-c|--compress]  Compress the solvent-solvent problem for future use
+[-q|--quiet]     Suppress all output from solver (DEFAULT)
+[-v|--verbose]   Print basic information from solver
+[-l|--loud]      Print all information from solver
+```
 ### Future Work
-- Gillan's method
+- LMV Solver (in progress)
+- Gillan Solver (in progress)
 
 ### Copyright
 

diff --git a/SPCE_DRISM_methane_UA.td b/SPCE_DRISM_methane_UA.td
diff --git a/cSPCE_DRISM_methane_rust.csv b/cSPCE_DRISM_methane_rust.csv
diff --git a/cSPCE_DRISM_rust.csv b/cSPCE_DRISM_rust.csv
diff --git a/cSPCE_XRISM.td b/cSPCE_XRISM.td
diff --git a/cSPCE_XRISM_Extended_RISM_Kovalenko-Hirata_298K.bin b/cSPCE_XRISM_Extended_RISM_Kovalenko-Hirata_298K.bin
diff --git a/cSPCE_XRISM_methane b/cSPCE_XRISM_methane
diff --git a/cSPCE_XRISM_methane.td b/cSPCE_XRISM_methane.td
diff --git a/cSPCE_XRISM_methane_bin.td b/cSPCE_XRISM_methane_bin.td