def test_aliasing_incar(self): os.chdir(os.path.join(test_dir, "aliasing")) shutil.copy("INCAR", "INCAR.orig") h = AliasingErrorHandler("vasp.aliasing_incar") h.check() d = h.correct() self.assertEqual(d["errors"], ['aliasing_incar']) self.assertEqual(d["actions"], [{'action': {'_unset': {'NGY':1, 'NGZ': 1}}, 'dict': 'INCAR'}, {"file": "CHGCAR", "action": {"_file_delete": {'mode': "actual"}}}, {"file": "WAVECAR", "action": {"_file_delete": {'mode': "actual"}}}]) incar = Incar.from_file('INCAR.orig') incar["ICHARG"] = 10 incar.write_file("INCAR") d = h.correct() self.assertEqual(d["errors"], ['aliasing_incar']) self.assertEqual(d["actions"], [{'action': {'_unset': {'NGY': 1, 'NGZ': 1}}, 'dict': 'INCAR'}]) shutil.move("INCAR.orig", "INCAR") clean_dir() os.chdir(test_dir)
def test_aliasing_incar(self): os.chdir(os.path.join(test_dir, "aliasing")) shutil.copy("INCAR", "INCAR.orig") h = AliasingErrorHandler("vasp.aliasing_incar") h.check() d = h.correct() self.assertEqual(d["errors"], ["aliasing_incar"]) self.assertEqual( d["actions"], [ { "action": { "_unset": { "NGY": 1, "NGZ": 1 } }, "dict": "INCAR" }, { "file": "CHGCAR", "action": { "_file_delete": { "mode": "actual" } } }, { "file": "WAVECAR", "action": { "_file_delete": { "mode": "actual" } } }, ], ) incar = Incar.from_file("INCAR.orig") incar["ICHARG"] = 10 incar.write_file("INCAR") d = h.correct() self.assertEqual(d["errors"], ["aliasing_incar"]) self.assertEqual( d["actions"], [{ "action": { "_unset": { "NGY": 1, "NGZ": 1 } }, "dict": "INCAR" }], ) shutil.move("INCAR.orig", "INCAR") clean_dir() os.chdir(test_dir)
def test_aliasing(self): os.chdir(os.path.join(test_dir, "aliasing")) shutil.copy("INCAR", "INCAR.orig") h = AliasingErrorHandler("vasp.aliasing") h.check() d = h.correct() shutil.move("INCAR.orig", "INCAR") clean_dir() os.chdir(test_dir) self.assertEqual(d["errors"], ['aliasing']) self.assertEqual(d["actions"], [{ 'action': { '_set': { 'NGX': 34 } }, 'dict': 'INCAR' }, { "file": "CHGCAR", "action": { "_file_delete": { 'mode': "actual" } } }, { "file": "WAVECAR", "action": { "_file_delete": { 'mode': "actual" } } }])
def test_aliasing(self): os.chdir(os.path.join(test_dir, "aliasing")) shutil.copy("INCAR", "INCAR.orig") h = AliasingErrorHandler("vasp.aliasing") h.check() d = h.correct() shutil.move("INCAR.orig", "INCAR") clean_dir() os.chdir(test_dir) self.assertEqual(d["errors"], ['aliasing']) self.assertEqual(d["actions"], [{'action': {'_set': {'NGX': 34}}, 'dict': 'INCAR'}, {"file": "CHGCAR", "action": {"_file_delete": {'mode': "actual"}}}, {"file": "WAVECAR", "action": {"_file_delete": {'mode': "actual"}}}])
def test_aliasing(self): os.chdir(os.path.join(test_dir, "aliasing")) shutil.copy("INCAR", "INCAR.orig") h = AliasingErrorHandler("vasp.aliasing") h.check() d = h.correct() shutil.move("INCAR.orig", "INCAR") clean_dir() os.chdir(test_dir) self.assertEqual(d["errors"], ["aliasing"]) self.assertEqual( d["actions"], [ { "action": { "_set": { "NGX": 34 } }, "dict": "INCAR" }, { "file": "CHGCAR", "action": { "_file_delete": { "mode": "actual" } } }, { "file": "WAVECAR", "action": { "_file_delete": { "mode": "actual" } } }, ], )