From 3873ddf480f595925d6db35bc0bf43f7609053d9 Mon Sep 17 00:00:00 2001
From: Bas van Beek <bas.vanbeek@hotmail.com>
Date: Tue, 1 Aug 2023 17:37:07 +0200
Subject: [PATCH] MAINT: Remove the defunct RDF workflow

---
 scripts/qmflows/rdf.py | 40 ----------------------------------------
 setup.py               |  1 -
 2 files changed, 41 deletions(-)
 delete mode 100644 scripts/qmflows/rdf.py

diff --git a/scripts/qmflows/rdf.py b/scripts/qmflows/rdf.py
deleted file mode 100644
index 0b14cac04..000000000
--- a/scripts/qmflows/rdf.py
+++ /dev/null
@@ -1,40 +0,0 @@
-#!/usr/bin/env python
-import argparse
-
-import matplotlib.pyplot as plt
-
-from nanoqm.analysis import rdf
-
-
-def main(fn, atoms_i, atoms_j, dr, rmax):
-    x, y = rdf(fn, atoms_i, atoms_j, dr, rmax)
-    plt.xlabel('radius R (Angstrom)')
-    plt.ylabel('Pair distributon function (arb. un.)')
-    plt.plot(x, y)
-    plt.show()
-
-
-def read_cmd_line(parser):
-    """Parse Command line options."""
-    args = parser.parse_args()
-
-    attributes = ['file', 'atom1', 'atom2', 'bin', 'rmax']
-
-    return [getattr(args, p) for p in attributes]
-
-
-if __name__ == "__main__":
-    msg = "rdf -file <path/to/filename> -atom1 <atom typer> -atom2 <atom type> -bin <size of the histogram bin> -rmax <cutoff>"
-
-    parser = argparse.ArgumentParser(description=msg)
-    parser.add_argument(
-        '-file', required=True, help='name of the xyz trajectory file')
-    parser.add_argument(
-        '-atom1', required=True, help='first atom type to compute rdf')
-    parser.add_argument(
-        '-atom2', required=True, help='second atom type to compute rdf')
-    parser.add_argument(
-        '-bin', required=False, type=float, default=0.05, help='size of the bin')
-    parser.add_argument(
-        '-rmax', required=False, type=float, default=12.0, help='cutoff in Angstrom for computing the rdf')
-    main(*read_cmd_line(parser))
diff --git a/setup.py b/setup.py
index 2264bec06..649c3641b 100644
--- a/setup.py
+++ b/setup.py
@@ -148,7 +148,6 @@ def get_paths() -> "tuple[list[str], list[str]]":
         'scripts/pyxaid/plot_states_pops.py',
         'scripts/qmflows/mergeHDF5.py',
         'scripts/qmflows/plot_dos.py',
-        'scripts/qmflows/rdf.py',
         'scripts/qmflows/removeHDF5folders.py',
         'scripts/qmflows/remove_mos_hdf5.py',
         'scripts/qmflows/convolution.py'