From 9ff2d4dd949f74b0052d21ecd83e398ab818b02e Mon Sep 17 00:00:00 2001
From: Thomas Albers Raviola <thomas@thomaslabs.org>
Date: Fri, 19 Jul 2024 15:40:58 +0200
Subject: Add output-dir parameter to solver

---
 schroedinger/schrodinger_solve.py | 32 ++++++++++++++++++++++++--------
 1 file changed, 24 insertions(+), 8 deletions(-)

diff --git a/schroedinger/schrodinger_solve.py b/schroedinger/schrodinger_solve.py
index 8f9f515..6885100 100644
--- a/schroedinger/schrodinger_solve.py
+++ b/schroedinger/schrodinger_solve.py
@@ -1,4 +1,6 @@
+import sys
 import argparse
+from pathlib import Path
 
 import numpy as np
 
@@ -7,6 +9,8 @@ from schroedinger import (
 
 )
 
+DESCRIPTION='Solve time independent Schrödinger\'s equation for a given system.'
+
 def save_wavefuncs(filename, x, v):
     wavefuncs = np.zeros((x.shape[0], v.shape[1] + 1))
     wavefuncs[:, 0] = x
@@ -30,21 +34,33 @@ def save_expvalues(filename, x, v):
 def main():
     parser = argparse.ArgumentParser(
         prog='schrodinger_solve',
-        description='a',
-        epilog='a')
+        description=DESCRIPTION,
+        epilog='')
+
+    parser.add_argument('filename',
+                        help='File describing the system to solve')
+    parser.add_argument('-o', '--output-dir',
+                        help='Output directory for the results')
 
-    parser.add_argument('filename')
     args = parser.parse_args()
+
     conf = Config(args.filename)
+    output_path = Path(args.output_dir) if args.output_dir else Path.cwd()
 
     potential, delta = build_potential(conf)
-    np.savetxt('potential.dat', potential)
 
-    e, v = solve_schroedinger(conf.mass, potential[:, 1], delta, conf.eig_interval)
+    e, v = solve_schroedinger(conf.mass, potential[:, 1], delta,
+                              conf.eig_interval)
 
-    np.savetxt('energies.dat', e)
-    save_wavefuncs('wavefuncs.dat', potential[:, 0], v)
-    save_expvalues('expvalues.dat', potential[:, 0], v)
+    try:
+        np.savetxt(output_path / 'potential.dat', potential)
+        np.savetxt(output_path / 'energies.dat', e)
+        save_wavefuncs(output_path / 'wavefuncs.dat', potential[:, 0], v)
+        save_expvalues(output_path / 'expvalues.dat', potential[:, 0], v)
+    except FileNotFoundError:
+        print('Output files could not be saved.'
+              ' Are you sure the output directory exists?')
+        sys.exit(1)
 
 
 if __name__ == '__main__':
-- 
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