diff --git a/arkane/commonTest.py b/arkane/commonTest.py index 8a2d763715b..b9f0eab1606 100644 --- a/arkane/commonTest.py +++ b/arkane/commonTest.py @@ -308,7 +308,7 @@ def setUpClass(cls): cls.dump_path = os.path.join(path, 'C2H6') cls.dump_input_path = os.path.join(cls.dump_path, 'input.py') cls.dump_output_file = os.path.join(cls.dump_path, 'output.py') - cls.dump_yaml_file = os.path.join(cls.dump_path, 'ArkaneSpecies', 'C2H6.yml') + cls.dump_yaml_file = os.path.join(cls.dump_path, 'species', 'C2H6.yml') cls.load_path = os.path.join(path, 'C2H6_from_yaml') cls.load_input_path = os.path.join(cls.load_path, 'input.py') diff --git a/examples/arkane/species/C2H6_from_yaml/C2H6.yml b/examples/arkane/species/C2H6_from_yaml/C2H6.yml index 04d41c0f0b0..96645bcb3c1 100644 --- a/examples/arkane/species/C2H6_from_yaml/C2H6.yml +++ b/examples/arkane/species/C2H6_from_yaml/C2H6.yml @@ -1,19 +1,31 @@ RMG_version: 2.3.0 adjacency_list: '1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + 2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {2,S} + 7 H u0 p0 c0 {2,S} + 8 H u0 p0 c0 {2,S} - ' + +' author: I.B. Modeling chemkin_thermo_string: 'C2H6 H 6C 2 G 10.000 3000.000 650.75 1 + -3.07955238E-01 2.45265786E-02-1.24126639E-05 3.07709642E-09-3.01448276E-13 2 + -1.06954638E+04 2.26275649E+01 4.03054858E+00-2.14149353E-03 4.90589370E-05 3 + -5.98988799E-08 2.38924897E-11-1.12601125E+04 3.56080023E+00 4 - ' + +' class: ArkaneSpecies conformer: E0: {class: ScalarQuantity, units: kJ/mol, value: -93.62123301113816} @@ -73,7 +85,7 @@ conformer: value: [6.0, 1.0, 1.0, 1.0, 6.0, 1.0, 1.0, 1.0] opticalIsomers: 1 spinMultiplicity: 1 -datetime: 2018-12-26 22:07 +datetime: 2019-02-08 12:09 energy_transfer_model: T0: {class: ScalarQuantity, units: K, value: 300.0} alpha0: {class: ScalarQuantity, units: kJ/mol, value: 3.5886} @@ -83,7 +95,7 @@ frequency_scale_factor: 0.99 inchi: InChI=1S/C2H6/c1-2/h1-2H3 inchi_key: OTMSDBZUPAUEDD-UHFFFAOYSA-N label: C2H6 -molecular_weight: {class: ScalarQuantity, units: amu, value: 30.069042884392132} +molecular_weight: {class: ScalarQuantity, units: amu, value: 30.06904288439213} smiles: CC thermo: Cp0: {class: ScalarQuantity, units: J/(mol*K), value: 33.257888} @@ -113,12 +125,21 @@ thermo_data: use_bond_corrections: false use_hindered_rotors: true xyz: '8 + C2H6 + C 7.54e-14 1.193e-13 5.52e-14 + H 7.4e-14 1.171e-13 1.094138e-10 + H 1.043766e-10 1.171e-13 -3.28202e-11 + H -4.47603e-11 9.42895e-11 -3.28253e-11 + C -7.60142e-11 -1.203896e-10 -5.57483e-11 + H -7.60128e-11 -1.203874e-10 -1.651069e-10 + H -3.11785e-11 -2.145598e-10 -2.28678e-11 + H -1.803154e-10 -1.203874e-10 -2.28729e-11'