From 331361f264e0750a18edb416a1a2fdd46e10ba5b Mon Sep 17 00:00:00 2001
From: Stefaan Hessmann <hessmann.stefaan@googlemail.com>
Date: Thu, 15 Aug 2024 11:06:21 +0200
Subject: [PATCH] Delete src/scripts/test_ase.py

---
 src/scripts/test_ase.py | 50 -----------------------------------------
 1 file changed, 50 deletions(-)
 delete mode 100644 src/scripts/test_ase.py

diff --git a/src/scripts/test_ase.py b/src/scripts/test_ase.py
deleted file mode 100644
index 33ae7403a..000000000
--- a/src/scripts/test_ase.py
+++ /dev/null
@@ -1,50 +0,0 @@
-import ase
-from ase import Atoms
-from ase.io import write
-import torch
-import copy
-import argparse
-
-Z = [6, 6, 1, 1, 1, 1, 1, 8, 1]
-R = [
-    [-4.91832096, 1.53666755, -0.06624112],
-    [-3.41563316, 1.44992331, -0.14155274],
-    [-5.22246355, 2.28682457, 0.66707348],
-    [-5.34200431, 0.57373599, 0.22595757],
-    [-5.3338372, 1.81223882, -1.03759683],
-    [-3.00608229, 1.18685677, 0.84392479],
-    [-2.99789458, 2.42727565, -0.42151118],
-    [-3.0796312, 0.46731581, -1.10256879],
-    [-2.12365275, 0.40566152, -1.15678517],
-]
-
-from schnetpack.interfaces import SpkCalculator, AseInterface
-
-if __name__ == "__main__":
-    parser = argparse.ArgumentParser()
-    parser.add_argument("model", type=str, help="Path to model file.")
-    args = parser.parse_args()
-
-    atoms = Atoms(Z, R)
-
-    model = torch.jit.load(args.model, map_location="cuda")
-
-    # Initialize the calculator
-    calc = SpkCalculator(model, 5.0)
-
-    # Perform the calculation
-    calc.calculate(atoms, properties=["energy", "forces"])
-
-    print(calc.results)
-    print(" I now INIT THE MODEL")
-
-    write("test-inpu.xyz", atoms, format="xyz")
-
-    aseinf = AseInterface("test-inpu.xyz", "workdir", model, 5.0, precision="float32")
-
-    aseinf.calculate_single_point()
-    aseinf.optimize()
-    aseinf.save_molecule("TEST_SAVE")
-    aseinf.compute_normal_modes()
-    aseinf.init_md("TEST_MD")
-    aseinf.run_md(100)