diff --git a/examples/scripts/diffModels/Models/DFT_chem.inp b/examples/scripts/diffModels/Models/DFT_chem.inp index c8fa2c3641d..86b66518528 100644 --- a/examples/scripts/diffModels/Models/DFT_chem.inp +++ b/examples/scripts/diffModels/Models/DFT_chem.inp @@ -57,7 +57,7 @@ END THERM ALL - 300.000 1000.000 5000.000 + 300.000 1000.000 5000.000 ! Thermo library: primaryThermoLibrary Ar Ar 1 G 200.000 6000.000 1000.00 1 diff --git a/examples/scripts/diffModels/Models/Primary_chem.inp b/examples/scripts/diffModels/Models/Primary_chem.inp index 96fdd0677bd..33ff2aaa905 100644 --- a/examples/scripts/diffModels/Models/Primary_chem.inp +++ b/examples/scripts/diffModels/Models/Primary_chem.inp @@ -53,7 +53,7 @@ END THERM ALL - 300.000 1000.000 5000.000 + 300.000 1000.000 5000.000 ! Thermo library: primaryThermoLibrary Ar Ar 1 G 200.000 6000.000 1000.00 1 diff --git a/ipython/data/pathway_analysis/minimal/chem.inp b/ipython/data/pathway_analysis/minimal/chem.inp index adc95e4d95f..9f7180591ce 100644 --- a/ipython/data/pathway_analysis/minimal/chem.inp +++ b/ipython/data/pathway_analysis/minimal/chem.inp @@ -20,7 +20,7 @@ END THERM ALL - 300.000 1000.000 5000.000 + 300.000 1000.000 5000.000 ! Thermo library: primaryThermoLibrary Ar Ar1 G200.000 6000.000 1000.00 1 diff --git a/ipython/data/regression/new/chem_annotated.inp b/ipython/data/regression/new/chem_annotated.inp index 17167604011..8daf18891cb 100644 --- a/ipython/data/regression/new/chem_annotated.inp +++ b/ipython/data/regression/new/chem_annotated.inp @@ -25,7 +25,7 @@ END THERM ALL - 300.000 1000.000 5000.000 + 300.000 1000.000 5000.000 ! Thermo library: primaryThermoLibrary Ar Ar1 G200.000 6000.000 1000.00 1 diff --git a/ipython/data/regression/old/chem_annotated.inp b/ipython/data/regression/old/chem_annotated.inp index 1ace47d0266..926109b6e2f 100644 --- a/ipython/data/regression/old/chem_annotated.inp +++ b/ipython/data/regression/old/chem_annotated.inp @@ -25,7 +25,7 @@ END THERM ALL - 300.000 1000.000 5000.000 + 300.000 1000.000 5000.000 ! Thermo library: primaryThermoLibrary Ar Ar1 G200.000 6000.000 1000.00 1 diff --git a/rmgpy/chemkin.pyx b/rmgpy/chemkin.pyx index 9aac0dcabf3..e9f5e78df00 100644 --- a/rmgpy/chemkin.pyx +++ b/rmgpy/chemkin.pyx @@ -52,6 +52,7 @@ from rmgpy.reaction import Reaction from rmgpy.rmg.pdep import PDepNetwork, PDepReaction from rmgpy.species import Species from rmgpy.thermo import NASAPolynomial, NASA +from rmgpy.thermo.nasa cimport NASA, NASAPolynomial from rmgpy.transport import TransportData from rmgpy.util import make_output_subdirectory @@ -1250,9 +1251,9 @@ def read_thermo_block(f, species_dict): meaningfulline, comment = remove_comment_from_line(line) Tmin = Tint = Tmax = None try: - Tmin = float(meaningfulline[0:9].strip()) - Tint = float(meaningfulline[10:19].strip()) - Tmax = float(meaningfulline[20:29].strip()) + Tmin = float(meaningfulline[0:10].strip()) + Tint = float(meaningfulline[10:20].strip()) + Tmax = float(meaningfulline[20:30].strip()) if [Tmin, Tint, Tmax] != [float(i) for i in meaningfulline.split()[0:3]]: logging.warning("Default temperature range line {0!r} may be badly formatted.".format(line)) logging.warning("It should have Tmin in columns 1-10, Tmid in columns 11-20, and Tmax in columns 21-30") @@ -1568,37 +1569,55 @@ def get_species_identifier(species): ################################################################################ -def write_thermo_entry(species, element_counts=None, verbose=True): +def write_thermo_entry(species, element_counts=None, bint verbose=True): """ Return a string representation of the NASA model readable by Chemkin. To use this method you must have exactly two NASA polynomials in your model, and you must use the seven-coefficient forms for each. """ - - thermo = species.get_thermo_data() - - if not isinstance(thermo, NASA): + cdef NASA thermo + cdef NASAPolynomial poly_low, poly_high + cdef dict counts + cdef list sorted_elements, elements, short_lines + cdef bint extended_syntax + cdef int count, isotope + cdef str string, line, short_line, chemkin_name, symbol, elem_1, elem_2 + cdef object thermo_data + + thermo_data = species.get_thermo_data() + + if not isinstance(thermo_data, NASA): raise ChemkinError('Cannot generate Chemkin string for species "{0}": ' 'Thermodynamics data must be a NASA object.'.format(species)) + thermo = thermo_data assert len(thermo.polynomials) == 2 - assert thermo.polynomials[0].Tmin.value_si < thermo.polynomials[1].Tmin.value_si - assert thermo.polynomials[0].Tmax.value_si == thermo.polynomials[1].Tmin.value_si - assert thermo.polynomials[0].cm2 == 0 and thermo.polynomials[0].cm1 == 0 - assert thermo.polynomials[1].cm2 == 0 and thermo.polynomials[1].cm1 == 0 + poly_low = thermo.polynomials[0] + poly_high = thermo.polynomials[1] + assert poly_low.Tmin.value_si < poly_high.Tmin.value_si + assert poly_low.Tmax.value_si == poly_high.Tmin.value_si + assert poly_low.cm2 == 0 and poly_low.cm1 == 0 + assert poly_high.cm2 == 0 and poly_high.cm1 == 0 # Determine the number of each type of element in the molecule + # Need to use the element's chemkin name, not the element symbol, because of isotopes. + # so we can't just use molecule[0].get_element_count(). if element_counts is None: - element_counts = get_element_count(species.molecule[0]) + counts = {} + for atom in species.molecule[0].vertices: + chemkin_name = atom.element.chemkin_name + counts[chemkin_name] = counts.get(chemkin_name, 0) + 1 + else: + counts = element_counts # Sort the element_counts dictionary so that it's C, H, Al, B, Cl, D, etc. # if there's any C, else Al, B, Cl, D, H, if not. This is the "Hill" system # done by Molecule.get_formula - if 'C' in element_counts: - sorted_elements = sorted(element_counts, key = lambda e: {'C':'0','H':'1'}.get(e, e)) + if 'C' in counts: + sorted_elements = sorted(counts, key=lambda e: {'C': '0', 'H': '1'}.get(e, e)) else: - sorted_elements = sorted(element_counts) - element_counts = {e: element_counts[e] for e in sorted_elements} + sorted_elements = sorted(counts) + counts = {e: counts[e] for e in sorted_elements} string = '' # Write thermo comments @@ -1613,9 +1632,9 @@ def write_thermo_entry(species, element_counts=None, verbose=True): string += "! {0}\n".format(line) # Compile element count string - extended_syntax = len(element_counts) > 4 # If there are more than 4 elements, use extended syntax + extended_syntax = len(counts) > 4 # If there are more than 4 elements, use extended syntax elements = [] - for key, count in element_counts.items(): + for key, count in counts.items(): if isinstance(key, tuple): symbol, isotope = key chemkin_name = get_element(symbol, isotope=isotope).chemkin_name @@ -1645,31 +1664,31 @@ def write_thermo_entry(species, element_counts=None, verbose=True): string += '{ident:<16} {elem_1:<20}G{Tmin:>10.3f}{Tint:>10.3f}{Tmax:>8.2f} 1{elem_2}\n'.format( ident=get_species_identifier(species), elem_1=elem_1, - Tmin=thermo.polynomials[0].Tmin.value_si, - Tint=thermo.polynomials[1].Tmax.value_si, - Tmax=thermo.polynomials[0].Tmax.value_si, + Tmin=poly_low.Tmin.value_si, + Tint=poly_high.Tmax.value_si, + Tmax=poly_low.Tmax.value_si, elem_2=elem_2, ) # Line 2 - string += '{0:< 15.8E}{1:< 15.8E}{2:< 15.8E}{3:< 15.8E}{4:< 15.8E} 2\n'.format(thermo.polynomials[1].c0, - thermo.polynomials[1].c1, - thermo.polynomials[1].c2, - thermo.polynomials[1].c3, - thermo.polynomials[1].c4) + string += '{0:< 15.8E}{1:< 15.8E}{2:< 15.8E}{3:< 15.8E}{4:< 15.8E} 2\n'.format(poly_high.c0, + poly_high.c1, + poly_high.c2, + poly_high.c3, + poly_high.c4) # Line 3 - string += '{0:< 15.8E}{1:< 15.8E}{2:< 15.8E}{3:< 15.8E}{4:< 15.8E} 3\n'.format(thermo.polynomials[1].c5, - thermo.polynomials[1].c6, - thermo.polynomials[0].c0, - thermo.polynomials[0].c1, - thermo.polynomials[0].c2) + string += '{0:< 15.8E}{1:< 15.8E}{2:< 15.8E}{3:< 15.8E}{4:< 15.8E} 3\n'.format(poly_high.c5, + poly_high.c6, + poly_low.c0, + poly_low.c1, + poly_low.c2) # Line 4 - string += '{0:< 15.8E}{1:< 15.8E}{2:< 15.8E}{3:< 15.8E} 4\n'.format(thermo.polynomials[0].c3, - thermo.polynomials[0].c4, - thermo.polynomials[0].c5, - thermo.polynomials[0].c6) + string += '{0:< 15.8E}{1:< 15.8E}{2:< 15.8E}{3:< 15.8E} 4\n'.format(poly_low.c3, + poly_low.c4, + poly_low.c5, + poly_low.c6) return string @@ -2198,7 +2217,7 @@ def save_chemkin_surface_file(path, species, reactions, verbose=True, check_for_ # Thermodynamics section f.write('THERM ALL\n') - f.write(' 300.000 1000.000 5000.000\n\n') + f.write(' 300.000 1000.000 5000.000\n\n') for spec in sorted_species: f.write(write_thermo_entry(spec, verbose=verbose)) f.write('\n') diff --git a/rmgpy/molecule/element.py b/rmgpy/molecule/element.py index 6ec975fcf94..4f0a6a5704a 100644 --- a/rmgpy/molecule/element.py +++ b/rmgpy/molecule/element.py @@ -77,7 +77,7 @@ def __init__(self, number, symbol, name, mass, isotope=-1, chemkin_name=None): self.name = name self.mass = mass self.isotope = isotope - self.chemkin_name = chemkin_name or self.name + self.chemkin_name = chemkin_name or self.symbol if symbol in {'X','L','R','e'}: self.cov_radius = 0 else: diff --git a/rmgpy/solver/files/collider_model/chem.inp b/rmgpy/solver/files/collider_model/chem.inp index 9ec405ec2b4..baa5e30d4a6 100644 --- a/rmgpy/solver/files/collider_model/chem.inp +++ b/rmgpy/solver/files/collider_model/chem.inp @@ -20,7 +20,7 @@ END THERM ALL - 300.000 1000.000 5000.000 + 300.000 1000.000 5000.000 Ar Ar1 G200.000 6000.000 1000.00 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 diff --git a/rmgpy/solver/files/listener/chemkin/chem.inp b/rmgpy/solver/files/listener/chemkin/chem.inp index 93290297d99..d54bf1f8478 100644 --- a/rmgpy/solver/files/listener/chemkin/chem.inp +++ b/rmgpy/solver/files/listener/chemkin/chem.inp @@ -15,7 +15,7 @@ END THERM ALL - 300.000 1000.000 5000.000 + 300.000 1000.000 5000.000 Ar Ar1 G200.000 6000.000 1000.00 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 diff --git a/rmgpy/tools/data/diffmodels/chem1.inp b/rmgpy/tools/data/diffmodels/chem1.inp index 7fc3771f7db..35fcd82510e 100644 --- a/rmgpy/tools/data/diffmodels/chem1.inp +++ b/rmgpy/tools/data/diffmodels/chem1.inp @@ -19,7 +19,7 @@ END THERM ALL - 300.000 1000.000 5000.000 + 300.000 1000.000 5000.000 ethane(1) C 2 H 6 G100.000 5000.000 954.52 1 4.58991157E+00 1.41506360E-02-4.75954111E-06 8.60275134E-10-6.21700682E-14 2 diff --git a/rmgpy/tools/data/diffmodels/chem2.inp b/rmgpy/tools/data/diffmodels/chem2.inp index 7fc3771f7db..35fcd82510e 100644 --- a/rmgpy/tools/data/diffmodels/chem2.inp +++ b/rmgpy/tools/data/diffmodels/chem2.inp @@ -19,7 +19,7 @@ END THERM ALL - 300.000 1000.000 5000.000 + 300.000 1000.000 5000.000 ethane(1) C 2 H 6 G100.000 5000.000 954.52 1 4.58991157E+00 1.41506360E-02-4.75954111E-06 8.60275134E-10-6.21700682E-14 2 diff --git a/rmgpy/tools/data/diffmodels/chem3.inp b/rmgpy/tools/data/diffmodels/chem3.inp index 12570fd6e41..397571f60bc 100644 --- a/rmgpy/tools/data/diffmodels/chem3.inp +++ b/rmgpy/tools/data/diffmodels/chem3.inp @@ -12,7 +12,7 @@ END THERM ALL - 300.000 1000.000 5000.000 + 300.000 1000.000 5000.000 ! GRI-Mech3.0 ethane H 6C 2 G 100.000 5000.000 1002.57 1 2.56122991E+00 1.83185519E-02-7.41959133E-06 1.38553537E-09-9.75184837E-14 2 diff --git a/rmgpy/tools/data/diffmodels/surf_model/chem_surface1.inp b/rmgpy/tools/data/diffmodels/surf_model/chem_surface1.inp index 582fcf235f6..601f634e86d 100644 --- a/rmgpy/tools/data/diffmodels/surf_model/chem_surface1.inp +++ b/rmgpy/tools/data/diffmodels/surf_model/chem_surface1.inp @@ -21,7 +21,7 @@ END THERM ALL - 300.000 1000.000 5000.000 + 300.000 1000.000 5000.000 ! Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111 X(1) X 1 G 100.000 5000.000 1554.83 1 diff --git a/rmgpy/tools/data/diffmodels/surf_model/chem_surface2.inp b/rmgpy/tools/data/diffmodels/surf_model/chem_surface2.inp index a01200386d9..8fbfca2f6ae 100644 --- a/rmgpy/tools/data/diffmodels/surf_model/chem_surface2.inp +++ b/rmgpy/tools/data/diffmodels/surf_model/chem_surface2.inp @@ -20,7 +20,7 @@ END THERM ALL - 300.000 1000.000 5000.000 + 300.000 1000.000 5000.000 ! Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111 X(1) X 1 G 100.000 5000.000 1554.81 1 diff --git a/rmgpy/tools/data/flux/chemkin/chem.inp b/rmgpy/tools/data/flux/chemkin/chem.inp index 4b6d1d5e356..0de3f5962e4 100644 --- a/rmgpy/tools/data/flux/chemkin/chem.inp +++ b/rmgpy/tools/data/flux/chemkin/chem.inp @@ -17,7 +17,7 @@ END THERM ALL - 300.000 1000.000 5000.000 + 300.000 1000.000 5000.000 Ar Ar1 G200.000 6000.000 1000.00 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 diff --git a/rmgpy/tools/data/regression/benchmark/chem_annotated.inp b/rmgpy/tools/data/regression/benchmark/chem_annotated.inp index 1ace47d0266..926109b6e2f 100644 --- a/rmgpy/tools/data/regression/benchmark/chem_annotated.inp +++ b/rmgpy/tools/data/regression/benchmark/chem_annotated.inp @@ -25,7 +25,7 @@ END THERM ALL - 300.000 1000.000 5000.000 + 300.000 1000.000 5000.000 ! Thermo library: primaryThermoLibrary Ar Ar1 G200.000 6000.000 1000.00 1 diff --git a/rmgpy/tools/data/regression/tested/chem_annotated.inp b/rmgpy/tools/data/regression/tested/chem_annotated.inp index 17167604011..8daf18891cb 100644 --- a/rmgpy/tools/data/regression/tested/chem_annotated.inp +++ b/rmgpy/tools/data/regression/tested/chem_annotated.inp @@ -25,7 +25,7 @@ END THERM ALL - 300.000 1000.000 5000.000 + 300.000 1000.000 5000.000 ! Thermo library: primaryThermoLibrary Ar Ar1 G200.000 6000.000 1000.00 1 diff --git a/rmgpy/tools/data/sim/liquid/chem.inp b/rmgpy/tools/data/sim/liquid/chem.inp index cdf7f9c1deb..9088fb880f2 100644 --- a/rmgpy/tools/data/sim/liquid/chem.inp +++ b/rmgpy/tools/data/sim/liquid/chem.inp @@ -49,7 +49,7 @@ END THERM ALL - 300.000 1000.000 5000.000 + 300.000 1000.000 5000.000 Ar Ar 1 G 100.000 5000.000 3142.77 1 2.50000000E+00 3.32026413E-12-1.37161245E-15 2.48094222E-19-1.65799619E-23 2 diff --git a/rmgpy/tools/data/sim/mbSampled/chem.inp b/rmgpy/tools/data/sim/mbSampled/chem.inp index 13a454f23d2..637d5d0e5ad 100644 --- a/rmgpy/tools/data/sim/mbSampled/chem.inp +++ b/rmgpy/tools/data/sim/mbSampled/chem.inp @@ -37,7 +37,7 @@ END THERM ALL - 300.000 1000.000 5000.000 + 300.000 1000.000 5000.000 ! Narayanaswamy C6H5 H 5C 6 G 100.000 5000.000 845.04 1 diff --git a/rmgpy/tools/data/sim/simple/chem.inp b/rmgpy/tools/data/sim/simple/chem.inp index 7fc3771f7db..35fcd82510e 100644 --- a/rmgpy/tools/data/sim/simple/chem.inp +++ b/rmgpy/tools/data/sim/simple/chem.inp @@ -19,7 +19,7 @@ END THERM ALL - 300.000 1000.000 5000.000 + 300.000 1000.000 5000.000 ethane(1) C 2 H 6 G100.000 5000.000 954.52 1 4.58991157E+00 1.41506360E-02-4.75954111E-06 8.60275134E-10-6.21700682E-14 2 diff --git a/rmgpy/tools/data/various_kinetics/chem_annotated.inp b/rmgpy/tools/data/various_kinetics/chem_annotated.inp index 54acce1ae8a..e299354b2c3 100644 --- a/rmgpy/tools/data/various_kinetics/chem_annotated.inp +++ b/rmgpy/tools/data/various_kinetics/chem_annotated.inp @@ -19,7 +19,7 @@ END THERM ALL - 300.000 1000.000 5000.000 + 300.000 1000.000 5000.000 ! ! Thermo group additivity estimation: group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) diff --git a/test/rmgpy/chemkinTest.py b/test/rmgpy/chemkinTest.py index e72d227a929..138943899ba 100644 --- a/test/rmgpy/chemkinTest.py +++ b/test/rmgpy/chemkinTest.py @@ -27,6 +27,7 @@ # # ############################################################################### +import io import os from unittest import mock @@ -39,6 +40,7 @@ mark_duplicate_reactions, read_kinetics_entry, read_reaction_comments, + read_thermo_block, read_thermo_entry, save_chemkin_file, save_chemkin_surface_file, @@ -144,6 +146,35 @@ def test_read_thermo_entry_no_temperature_range(self): assert formula == {"H": 6, "C": 2} assert isinstance(thermo, NASA) + @mock.patch("rmgpy.chemkin.logging") + def test_read_thermo_block_temperature_header_columns(self, mock_logging): + # Per the CHEMKIN spec the default-range line is fixed-width: + # Tmin in cols 1-10, Tint in cols 11-20, Tmax in cols 21-30. + # Slot 1: 150 left-anchored (leftmost digit in col 1). + # Slot 2: 1000 right-anchored (rightmost digit in col 20) + # ' 1000' that could be misread as 100. + # Slot 3: 9999 right-anchored (rightmost digit in col 30). + header = "150 1000 9999" + assert len(header) == 30 + f = io.StringIO("THERM ALL\n" + header + "\nEND\n") + + read_thermo_block(f, species_dict={}) + + mock_logging.info.assert_any_call( + "Thermo file has default temperature range 150.0 to 1000.0 and 1000.0 to 9999.0" + ) + for call in mock_logging.warning.call_args_list: + assert "badly formatted" not in call.args[0] + + @mock.patch("rmgpy.chemkin.logging") + def test_read_thermo_block_warns_for_badly_formatted_temperature_header(self, mock_logging): + header = "15000000001 9999 5000" + f = io.StringIO("THERM ALL\n" + header + "\nEND\n") + + read_thermo_block(f, species_dict={}) + + assert any("badly formatted" in call.args[0] for call in mock_logging.warning.call_args_list) + def test_read_and_write_and_read_template_reaction_family_for_minimal_example(self): """ This example tests if family and templates info can be correctly @@ -769,6 +800,20 @@ def test_read_thermo_block(self): assert formula == {"H": 6, "C": 2} assert self.nasa.is_identical_to(thermo) + def test_write_thermo_block_for_isotope_uses_chemkin_name(self): + """Isotopic atoms should use their Chemkin names in thermo composition.""" + deuterium = Species().from_adjacency_list( + "1 H u0 p0 c0 i2 {2,S}\n" + "2 H u0 p0 c0 {1,S}" + ) + deuterium.thermo = self.nasa + + result = write_thermo_entry(deuterium, verbose=False) + + first_line = result.splitlines()[0] + assert "D 1" in first_line + assert "H 1" in first_line + def test_write_thermo_block_5_elem(self): """Test that we can write a thermo block for a species with 5 elements""" species = Species().from_adjacency_list( diff --git a/test/rmgpy/rmg/mainTest.py b/test/rmgpy/rmg/mainTest.py index bb5df4bdd80..d3c5ace343f 100644 --- a/test/rmgpy/rmg/mainTest.py +++ b/test/rmgpy/rmg/mainTest.py @@ -447,7 +447,7 @@ def setup_class(self): END THERM ALL - 300.000 1000.000 5000.000 + 300.000 1000.000 5000.000 ethane(1) H 6 C 2 G100.000 5000.000 954.52 1 4.58987205E+00 1.41507042E-02-4.75958084E-06 8.60284590E-10-6.21708569E-14 2 @@ -483,7 +483,7 @@ def setup_class(self): END THERM ALL - 300.000 1000.000 5000.000 + 300.000 1000.000 5000.000 ethane(1) H 6 C 2 G100.000 5000.000 954.52 1 4.58987205E+00 1.41507042E-02-4.75958084E-06 8.60284590E-10-6.21708569E-14 2 @@ -523,7 +523,7 @@ def setup_class(self): END THERM ALL - 300.000 1000.000 5000.000 + 300.000 1000.000 5000.000 ethane(1) H 6 C 2 G100.000 5000.000 954.52 1 4.58987205E+00 1.41507042E-02-4.75958084E-06 8.60284590E-10-6.21708569E-14 2 diff --git a/test/rmgpy/test_data/chemkin/chemkin_py/NC/chem.inp b/test/rmgpy/test_data/chemkin/chemkin_py/NC/chem.inp index 769021b250e..b2a6b06a7e3 100644 --- a/test/rmgpy/test_data/chemkin/chemkin_py/NC/chem.inp +++ b/test/rmgpy/test_data/chemkin/chemkin_py/NC/chem.inp @@ -68,7 +68,7 @@ END THERM ALL - 300.000 1000.000 5000.000 + 300.000 1000.000 5000.000 Ar Ar1 G200.000 6000.000 1000.00 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 diff --git a/test/rmgpy/test_data/chemkin/chemkin_py/minimal/chem.inp b/test/rmgpy/test_data/chemkin/chemkin_py/minimal/chem.inp index 9fc1a9b3f6f..cf51bc2d75e 100644 --- a/test/rmgpy/test_data/chemkin/chemkin_py/minimal/chem.inp +++ b/test/rmgpy/test_data/chemkin/chemkin_py/minimal/chem.inp @@ -14,7 +14,7 @@ END THERM ALL - 300.000 1000.000 5000.000 + 300.000 1000.000 5000.000 ! Thermo library: primaryThermoLibrary Ar Ar1 G200.000 6000.000 1000.00 1 diff --git a/test/rmgpy/test_data/chemkin/chemkin_py/pdd/chem.inp b/test/rmgpy/test_data/chemkin/chemkin_py/pdd/chem.inp index b33bc969c8b..8bc76faa408 100644 --- a/test/rmgpy/test_data/chemkin/chemkin_py/pdd/chem.inp +++ b/test/rmgpy/test_data/chemkin/chemkin_py/pdd/chem.inp @@ -15,7 +15,7 @@ END THERM ALL - 300.000 1000.000 5000.000 + 300.000 1000.000 5000.000 ! Thermo library: primaryThermoLibrary Ar Ar1 G200.000 6000.000 1000.00 1 diff --git a/test/rmgpy/test_data/chemkin/chemkin_py/surface/chem-gas.inp b/test/rmgpy/test_data/chemkin/chemkin_py/surface/chem-gas.inp index 0815daee86f..ea252ab0d6c 100644 --- a/test/rmgpy/test_data/chemkin/chemkin_py/surface/chem-gas.inp +++ b/test/rmgpy/test_data/chemkin/chemkin_py/surface/chem-gas.inp @@ -11,7 +11,7 @@ END THERM ALL - 300.000 1000.000 5000.000 + 300.000 1000.000 5000.000 Ar Ar1 G200.000 6000.000 1000.00 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 diff --git a/test/rmgpy/test_data/parsing_data/chem_annotated.inp b/test/rmgpy/test_data/parsing_data/chem_annotated.inp index 2e81aa0fa76..a85f736a422 100644 --- a/test/rmgpy/test_data/parsing_data/chem_annotated.inp +++ b/test/rmgpy/test_data/parsing_data/chem_annotated.inp @@ -31,7 +31,7 @@ END THERM ALL - 300.000 1000.000 5000.000 + 300.000 1000.000 5000.000 ! Thermo library: primaryThermoLibrary O(2) O 1 G100.000 5000.000 4563.27 1 diff --git a/test/rmgpy/test_data/saveOutputHTML/eg6/chem_annotated.inp b/test/rmgpy/test_data/saveOutputHTML/eg6/chem_annotated.inp index 6e7ee716566..b0c721baebb 100644 --- a/test/rmgpy/test_data/saveOutputHTML/eg6/chem_annotated.inp +++ b/test/rmgpy/test_data/saveOutputHTML/eg6/chem_annotated.inp @@ -22,7 +22,7 @@ END THERM ALL - 300.000 1000.000 5000.000 + 300.000 1000.000 5000.000 ! Thermo library: primaryThermoLibrary Ar Ar1 G200.000 6000.000 1000.00 1