diff --git a/tests/conftest.py b/tests/conftest.py index 74d3fb4..393b605 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -56,6 +56,20 @@ def data_SiO2(data_SiO2_path): print('T = {:f} K'.format(TEMPERATURE)) return jfile, DT_FS, TEMPERATURE, VOLUME +@pytest.fixture(scope='session') +def data_h2o(data_h2o_path): + import sportran as st + import numpy as np + + jfile = st.i_o.TableFile(data_h2o_path, group_vectors=True) + jfile.read_datalines() + DT_FS = 1.0 # time step [fs] + TEMPERATURE = np.mean(jfile.data['Temp']) # temperature [K] (983.173 K) + VOLUME = 1918.4149658 # volume [A^3] + print('T = {:f} K'.format(TEMPERATURE)) + print('V = {:f} A^3'.format(VOLUME)) + return jfile, DT_FS, TEMPERATURE, VOLUME + @pytest.fixture def check_reg(num_regression, data_regression): diff --git a/tests/test_as_example.py b/tests/test_as_example.py index a4ba09f..87c6d37 100644 --- a/tests/test_as_example.py +++ b/tests/test_as_example.py @@ -41,6 +41,18 @@ def test_example_SiO2_fixed_K(data_SiO2, check_reg): jf.cepstral_analysis(manual_cutoffK=42) print(jf.cepstral_log) check_reg(jf) + +def test_example_viscosity_h2o(data_h2o, check_reg): + import sportran as st + + jfile, DT_FS, TEMPERATURE, VOLUME = data_h2o + j = st.StressCurrent(np.column_stack([jfile.data['s_xy'], jfile.data['s_xz'], jfile.data['s_yz']]), + UNITS='real', DT_FS=DT_FS, TEMPERATURE=TEMPERATURE, VOLUME=VOLUME) + print(j.Nyquist_f_THz) + FSTAR_THZ = 25.0 + jf = j.resample(fstar_THz=FSTAR_THZ, plot=False, freq_units='thz') + jf.cepstral_analysis() + print(jf.cepstral_log) if __name__ == '__main__': diff --git a/tests/test_as_example/regenerate_results.py b/tests/test_as_example/regenerate_results.py index ca07c97..4207f94 100644 --- a/tests/test_as_example/regenerate_results.py +++ b/tests/test_as_example/regenerate_results.py @@ -2,6 +2,7 @@ import sportran as st import numpy as np import yaml, pandas as pd +import argparse def write_results(jf, filename): @@ -24,48 +25,85 @@ def write_results(jf, filename): with open(filename + '.yml', 'w') as f: f.write(yaml.dump(d)) +def main(inputs): + if (inputs == 'all' or inputs == 'NaCl' ): + # NaCl + jfile = st.i_o.TableFile('../data/NaCl/NaCl.dat', group_vectors=True) + jfile.read_datalines(start_step=0, NSTEPS=0, select_ckeys=['Temp', 'flux', 'vcm[1]']) + DT_FS = 5.0 # time step [fs] + TEMPERATURE = np.mean(jfile.data['Temp']) # temperature [K] + VOLUME = 40.21**3 # volume [A^3] + print('T = {:f} K'.format(TEMPERATURE)) + print('V = {:f} A^3'.format(VOLUME)) -# NaCl -jfile = st.i_o.TableFile('../data/NaCl/NaCl.dat', group_vectors=True) -jfile.read_datalines(start_step=0, NSTEPS=0, select_ckeys=['Temp', 'flux', 'vcm[1]']) -DT_FS = 5.0 # time step [fs] -TEMPERATURE = np.mean(jfile.data['Temp']) # temperature [K] -VOLUME = 40.21**3 # volume [A^3] -print('T = {:f} K'.format(TEMPERATURE)) -print('V = {:f} A^3'.format(VOLUME)) + j = st.HeatCurrent([jfile.data['flux'], jfile.data['vcm[1]']], DT_FS=DT_FS, UNITS='metal', TEMPERATURE=TEMPERATURE, + VOLUME=VOLUME) + print(j.Nyquist_f_THz) + FSTAR_THZ = 14.0 + jf = j.resample(fstar_THz=FSTAR_THZ, plot=False, freq_units='thz') + jf.cepstral_analysis() + print(jf.cepstral_log) -j = st.HeatCurrent([jfile.data['flux'], jfile.data['vcm[1]']], DT_FS=DT_FS, UNITS='metal', TEMPERATURE=TEMPERATURE, - VOLUME=VOLUME) -print(j.Nyquist_f_THz) -FSTAR_THZ = 14.0 -jf = j.resample(fstar_THz=FSTAR_THZ, plot=False, freq_units='thz') -jf.cepstral_analysis() -print(jf.cepstral_log) + write_results(jf, 'test_example_NaCl') + + if (inputs == 'all' or inputs == 'SiO2' ): + # SiO2 + jfile = st.i_o.TableFile('../data/Silica/Silica.dat', group_vectors=True) + jfile.read_datalines(start_step=0, NSTEPS=0, select_ckeys=['flux1', 'Temp']) + DT_FS = 1.0 # time step [fs] + TEMPERATURE = np.mean(jfile.data['Temp']) # temperature [K] + VOLUME = 3130.431110818 # volume [A^3] + print('T = {:f} K'.format(TEMPERATURE)) -write_results(jf, 'test_example_NaCl') + j = st.HeatCurrent(jfile.data['flux1'], DT_FS=DT_FS, UNITS='metal', TEMPERATURE=TEMPERATURE, VOLUME=VOLUME) + print(j.Nyquist_f_THz) + FSTAR_THZ = 28.0 + jf = j.resample(fstar_THz=FSTAR_THZ, plot=False, freq_units='thz') + jf.cepstral_analysis() + print(jf.cepstral_log) -# SiO2 -jfile = st.i_o.TableFile('../data/Silica/Silica.dat', group_vectors=True) -jfile.read_datalines(start_step=0, NSTEPS=0, select_ckeys=['flux1', 'Temp']) -DT_FS = 1.0 # time step [fs] -TEMPERATURE = np.mean(jfile.data['Temp']) # temperature [K] -VOLUME = 3130.431110818 # volume [A^3] -print('T = {:f} K'.format(TEMPERATURE)) + write_results(jf, 'test_example_SiO2') -j = st.HeatCurrent(jfile.data['flux1'], DT_FS=DT_FS, UNITS='metal', TEMPERATURE=TEMPERATURE, VOLUME=VOLUME) -print(j.Nyquist_f_THz) -FSTAR_THZ = 28.0 -jf = j.resample(fstar_THz=FSTAR_THZ, plot=False, freq_units='thz') -jf.cepstral_analysis() -print(jf.cepstral_log) + j = st.HeatCurrent(jfile.data['flux1'], DT_FS=DT_FS, UNITS='metal', TEMPERATURE=TEMPERATURE, VOLUME=VOLUME) + print(j.Nyquist_f_THz) + FSTAR_THZ = 28.0 + jf = j.resample(fstar_THz=FSTAR_THZ, plot=False, freq_units='thz') + jf.cepstral_analysis(manual_cutoffK=42) + print(jf.cepstral_log) -write_results(jf, 'test_example_SiO2') + write_results(jf, 'test_example_SiO2_fixed_K') + + if (inputs == 'all' or inputs == 'h2o' ): + # Viscosity H2O + jfile = st.i_o.TableFile('../data/h2o/h2o.dat', group_vectors=True) + jfile.read_datalines() + DT_FS = 1 # time step [fs] + TEMPERATURE = np.mean(jfile.data['Temp']) # temperature [K] (983.173 K) + VOLUME = 1918.4149658 # volume [A^3] + print('T = {:f} K'.format(TEMPERATURE)) + print('V = {:f} A^3'.format(VOLUME)) -j = st.HeatCurrent(jfile.data['flux1'], DT_FS=DT_FS, UNITS='metal', TEMPERATURE=TEMPERATURE, VOLUME=VOLUME) -print(j.Nyquist_f_THz) -FSTAR_THZ = 28.0 -jf = j.resample(fstar_THz=FSTAR_THZ, plot=False, freq_units='thz') -jf.cepstral_analysis(manual_cutoffK=42) -print(jf.cepstral_log) + j = st.StressCurrent(np.column_stack([jfile.data['s_xy'], jfile.data['s_xz'], jfile.data['s_yz']]), + UNITS='real', DT_FS=DT_FS, TEMPERATURE=TEMPERATURE, VOLUME=VOLUME) + print(j.Nyquist_f_THz) + FSTAR_THZ = 25.0 + jf = j.resample(fstar_THz=FSTAR_THZ, plot=False, freq_units='thz') + jf.cepstral_analysis() + print(jf.cepstral_log) -write_results(jf, 'test_example_SiO2_fixed_K') + write_results(jf, 'test_example_viscosity_h2o') + + +if __name__ == "__main__": + parser = argparse.ArgumentParser(description='Regenerate data for the test.') + parser.add_argument('-i', type=str, + help='''what data do you want to regenerate? + Valid options "all", "NaCl", "SiO2", "h2o". + Combinations can be done adding "_", e.g. "NaCl_SiO2"''') + + inputs = parser.parse_args().i.split('_') + for i in inputs: + if i not in ["all", "NaCl", "SiO2", "h2o"]: + print('input values not valid use "-h" to get help') + else: + main(i) diff --git a/tests/test_as_example/test_example_viscosity_h2o.csv 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