From 95a48ea72daeb206d8595d2bde0fd722ef9cc4e9 Mon Sep 17 00:00:00 2001 From: robinzyb Date: Wed, 24 Feb 2021 15:45:22 +0800 Subject: [PATCH] remove useless py --- tests/cp2k/test.py | 56 ---------------------------------------------- 1 file changed, 56 deletions(-) delete mode 100755 tests/cp2k/test.py diff --git a/tests/cp2k/test.py b/tests/cp2k/test.py deleted file mode 100755 index dbfdae36e..000000000 --- a/tests/cp2k/test.py +++ /dev/null @@ -1,56 +0,0 @@ -import dpdata -import numpy as np - - -# simple test for cp2k -# first case: with force and virial information -print("first case") -print("--------------------------------------------------------------") -cp2k_output = dpdata.LabeledSystem('cp2k_output', fmt = 'cp2k/output') -print("atom name") -print(cp2k_output['atom_names']) -print("atom number") -print(cp2k_output['atom_numbs']) -print("atom type") -print(cp2k_output['atom_types']) -print("atom cell") -print(cp2k_output['cells']) -print("atom coord") -print(cp2k_output['coords']) -print("energyies") -print(cp2k_output['energies']) -print("forces") -print(cp2k_output['forces']) -print("virials") -print(cp2k_output['virials']) -# no virial - -cp2k_output.to_deepmd_raw('dpmd_raw') -cp2k_output.to_deepmd_npy('dpmd_npy') - -# second case: with force and no! virial information -# double header information is contained, to test robustness of this parser -print("\n") -print("\n") -print("second case") -print("---------------------------------------------------------------") - -cp2k_output = dpdata.LabeledSystem('cp2k_output_2', fmt = 'cp2k/output') -print("atom name") -print(cp2k_output['atom_names']) -print("atom number") -print(cp2k_output['atom_numbs']) -print("atom type") -print(cp2k_output['atom_types']) -#np.savetxt("ref_type", cp2k_output['atom_types']) -print("atom cell") -print(cp2k_output['cells']) -#np.savetxt("ref_cell", cp2k_output['cells'][0]) -print("atom coord") -print(cp2k_output['coords']) -#np.savetxt("ref_coord", cp2k_output['coords'][0]) -print("energyies") -print(cp2k_output['energies']) -print("forces") -print(cp2k_output['forces']) -