diff --git a/.gitignore b/.gitignore index baa3906b..d3fc0323 100644 --- a/.gitignore +++ b/.gitignore @@ -81,3 +81,5 @@ documentation_carousel.md # Annoying OSX files .DS_Store fortls_debug.log + +__pycache__ diff --git a/CONTRIBUTING.md b/CONTRIBUTING.md index 789972e2..c9ab58f9 100644 --- a/CONTRIBUTING.md +++ b/CONTRIBUTING.md @@ -23,4 +23,4 @@ In order to contribute code to `TDEP`, please follow the usual steps for [prepar This will format the code with an indent (`-i`) of 4 characters, without enforcing line breaks (`-l 500` allows up to 500 characters per line - please use less.) -- Please _document_ and _test_ your changes by providing an example in the `examples` folder. \ No newline at end of file +- Please _document_ and _test_ your changes by providing an example in the [`./examples`](./examples) or [`./tests`](./tests) folder. \ No newline at end of file diff --git a/INSTALL.md b/INSTALL.md index dafa7908..a638c96a 100644 --- a/INSTALL.md +++ b/INSTALL.md @@ -31,11 +31,28 @@ Then run the build script via bash build_things.sh --nthreads_make 4 ``` +If everything works find, the last lines of the output should be something like: + +```bash +... + +Printing bashrc_tdep, append these lines to your .bashrc for stuff to work nicely +MANPATH=$MANPATH:/path/to/tdep/man +PATH=$PATH:/path/to/tdep/bin +export MANPATH +export PATH +alias gnuplot='gnuplot -persist' + +Everything should be set up and good to go! +``` + +i.e., add the respective lines to your `.bashrc` and you are all set up! + **If problems occur, please look at the [Troubleshooting section below](#Troubleshooting). If you cannot fix the error, please reach out, e.g., via the [issue tracker](https://github.com/tdep-developers/tdep/issues).** ## Check your installation -We advise to run the examples in `tdep/examples` to test your installation after compilation. +We advise to run the tests in [`./tests`](./tests) to check your installation. ## HDF5 @@ -157,4 +174,4 @@ If you see the error ... error: unrecognized command line option '-fallow-argument-mismatch'; did you mean '-Wno-argument-mismatch'? ``` -it likely means that you are using an older Fortran version, and should replace `-fallow-argument-mismatch` with `-Wno-argument-mismatch` in your `important_settings` as suggested. \ No newline at end of file +it likely means that you are using an older Fortran version, and should replace `-fallow-argument-mismatch` with `-Wno-argument-mismatch` in your `important_settings` as suggested. diff --git a/tests/Makefile b/tests/Makefile new file mode 100644 index 00000000..22a95542 --- /dev/null +++ b/tests/Makefile @@ -0,0 +1,17 @@ +testfiles: + bash make_all_testfiles.sh + +test: + pytest + +all: clean testfiles + pytest + +clean: + rm -f */outfile* + rm -rf */__pycache__/ + rm -rf *.pytest_cache/ + rm -f */contcar* + rm -f */*.dat + rm -f */*.log + diff --git a/tests/README.md b/tests/README.md new file mode 100644 index 00000000..2ab144af --- /dev/null +++ b/tests/README.md @@ -0,0 +1,42 @@ +Test suite +=== + +## Run binaries and create test files + +```bash +make testfiles +``` + +will run the TDEP binaries **from your current PATH** and create their output. + +## Run tests + +To check the files that were created against reference data, please run + +```bash +make test +``` + +This will run python scripts in each folder to check the produced output. **Please note that this requires some python dependencies which you find in `requirements.txt` and install via `pip install -r requirements.txt`**. + +Run + +```bash +make all +``` + +to run everything. + +## Clean up + +Use + +```bash +make clean +``` + +to clean test files. + +## Reference files + +Were created with TDEP commit `8c01e0343e4098f1d160efc141f8af6ae7f54941` on a macbook with M1 chip. \ No newline at end of file diff --git a/tests/anharmonic_free_energy/Makefile b/tests/anharmonic_free_energy/Makefile new file mode 100644 index 00000000..53000eeb --- /dev/null +++ b/tests/anharmonic_free_energy/Makefile @@ -0,0 +1,2 @@ +testfiles: + anharmonic_free_energy diff --git a/tests/anharmonic_free_energy/infile.forceconstant b/tests/anharmonic_free_energy/infile.forceconstant new file mode 120000 index 00000000..4b261f83 --- /dev/null +++ b/tests/anharmonic_free_energy/infile.forceconstant @@ -0,0 +1 @@ +../infiles/infile.forceconstant \ No newline at end of file diff --git a/tests/anharmonic_free_energy/infile.forceconstant_thirdorder b/tests/anharmonic_free_energy/infile.forceconstant_thirdorder new file mode 120000 index 00000000..f544ade8 --- /dev/null +++ b/tests/anharmonic_free_energy/infile.forceconstant_thirdorder @@ -0,0 +1 @@ +../infiles/infile.forceconstant_thirdorder \ No newline at end of file diff --git a/tests/anharmonic_free_energy/infile.forces b/tests/anharmonic_free_energy/infile.forces new file mode 120000 index 00000000..347ec060 --- /dev/null +++ b/tests/anharmonic_free_energy/infile.forces @@ -0,0 +1 @@ +../infiles/infile.forces \ No newline at end of file diff --git a/tests/anharmonic_free_energy/infile.meta b/tests/anharmonic_free_energy/infile.meta new file mode 120000 index 00000000..ef14956c --- /dev/null +++ b/tests/anharmonic_free_energy/infile.meta @@ -0,0 +1 @@ +../infiles/infile.meta \ No newline at end of file diff --git a/tests/anharmonic_free_energy/infile.positions b/tests/anharmonic_free_energy/infile.positions new file mode 120000 index 00000000..fcce51a5 --- /dev/null +++ b/tests/anharmonic_free_energy/infile.positions @@ -0,0 +1 @@ +../infiles/infile.positions \ No newline at end of file diff --git a/tests/anharmonic_free_energy/infile.ssposcar b/tests/anharmonic_free_energy/infile.ssposcar new file mode 120000 index 00000000..1cfa068d --- /dev/null +++ b/tests/anharmonic_free_energy/infile.ssposcar @@ -0,0 +1 @@ +../infiles/infile.ssposcar \ No newline at end of file diff --git a/tests/anharmonic_free_energy/infile.stat b/tests/anharmonic_free_energy/infile.stat new file mode 120000 index 00000000..3e9aa633 --- /dev/null +++ b/tests/anharmonic_free_energy/infile.stat @@ -0,0 +1 @@ +../infiles/infile.stat \ No newline at end of file diff --git a/tests/anharmonic_free_energy/infile.ucposcar b/tests/anharmonic_free_energy/infile.ucposcar new file mode 120000 index 00000000..b943f946 --- /dev/null +++ b/tests/anharmonic_free_energy/infile.ucposcar @@ -0,0 +1 @@ +../infiles/infile.ucposcar \ No newline at end of file diff --git a/tests/anharmonic_free_energy/reference/outfile.anharmonic_free_energy b/tests/anharmonic_free_energy/reference/outfile.anharmonic_free_energy new file mode 100644 index 00000000..b79d9ae5 --- /dev/null +++ b/tests/anharmonic_free_energy/reference/outfile.anharmonic_free_energy @@ -0,0 +1,7 @@ + # Lowest order approximation to the free energy: (eV/atom) + # Calculated as + F_phonon + F = -3744.8107316589626 + # Absolute bound on error: 0.0000000000000000 + # Components of the Free energy + U0 = -3744.8468307109688 + F_phonon = 3.6099052005669353E-002 diff --git a/tests/anharmonic_free_energy/test_anharmonic_free_energy.py b/tests/anharmonic_free_energy/test_anharmonic_free_energy.py new file mode 100644 index 00000000..617a5be0 --- /dev/null +++ b/tests/anharmonic_free_energy/test_anharmonic_free_energy.py @@ -0,0 +1,29 @@ +import numpy as np +from pathlib import Path + +parent = Path(__file__).parent +folder = parent / "reference" + + +def _read_file(file): + with open(file) as f: + next(f) + next(f) + F = float(next(f).split()[2]) + next(f) + next(f) + U0 = float(next(f).split()[2]) + Fp = float(next(f).split()[2]) + + return np.array([F, U0, Fp]) + + +def test_output(file="outfile.anharmonic_free_energy"): + data_ref = _read_file(folder / file) + data_new = _read_file(parent / file) + + np.testing.assert_allclose(data_ref, data_new, err_msg=(parent / file).absolute()) + + +if __name__ == "__main__": + test_output() diff --git a/tests/atomic_distribution/Makefile b/tests/atomic_distribution/Makefile new file mode 100644 index 00000000..5e711a59 --- /dev/null +++ b/tests/atomic_distribution/Makefile @@ -0,0 +1,3 @@ +testfiles: + rm -f outfile.* + atomic_distribution diff --git a/tests/atomic_distribution/infile.forces b/tests/atomic_distribution/infile.forces new file mode 120000 index 00000000..347ec060 --- /dev/null +++ b/tests/atomic_distribution/infile.forces @@ -0,0 +1 @@ +../infiles/infile.forces \ No newline at end of file diff --git a/tests/atomic_distribution/infile.meta b/tests/atomic_distribution/infile.meta new file mode 120000 index 00000000..ef14956c --- /dev/null +++ b/tests/atomic_distribution/infile.meta @@ -0,0 +1 @@ +../infiles/infile.meta \ No newline at end of file diff --git a/tests/atomic_distribution/infile.positions b/tests/atomic_distribution/infile.positions new file mode 120000 index 00000000..fcce51a5 --- /dev/null +++ b/tests/atomic_distribution/infile.positions @@ -0,0 +1 @@ +../infiles/infile.positions \ No newline at end of file diff --git a/tests/atomic_distribution/infile.ssposcar b/tests/atomic_distribution/infile.ssposcar new file mode 120000 index 00000000..1cfa068d --- /dev/null +++ b/tests/atomic_distribution/infile.ssposcar @@ -0,0 +1 @@ +../infiles/infile.ssposcar \ No newline at end of file diff --git a/tests/atomic_distribution/infile.stat b/tests/atomic_distribution/infile.stat new file mode 120000 index 00000000..3e9aa633 --- /dev/null +++ b/tests/atomic_distribution/infile.stat @@ -0,0 +1 @@ +../infiles/infile.stat \ No newline at end of file diff --git a/tests/atomic_distribution/infile.ucposcar b/tests/atomic_distribution/infile.ucposcar new file mode 120000 index 00000000..b943f946 --- /dev/null +++ b/tests/atomic_distribution/infile.ucposcar @@ -0,0 +1 @@ +../infiles/infile.ucposcar \ No newline at end of file diff --git a/tests/atomic_distribution/reference/outfile.mean_square_displacement b/tests/atomic_distribution/reference/outfile.mean_square_displacement new file mode 100644 index 00000000..4419c972 --- /dev/null +++ b/tests/atomic_distribution/reference/outfile.mean_square_displacement @@ -0,0 +1,24 @@ + 0.0000000000E+00 0.1324324513E-01 0.7575131815E-02 0.5668113312E-02 + 0.1000000000E+01 0.1325716124E-01 0.6431467011E-02 0.6825694228E-02 + 0.2000000000E+01 0.1521220719E-01 0.8681552719E-02 0.6530654468E-02 + 0.3000000000E+01 0.1354675923E-01 0.7593830527E-02 0.5952928702E-02 + 0.4000000000E+01 0.1350535340E-01 0.7621549108E-02 0.5883804293E-02 + 0.5000000000E+01 0.1451778889E-01 0.7683050491E-02 0.6834738404E-02 + 0.6000000000E+01 0.1366543408E-01 0.7647978904E-02 0.6017455175E-02 + 0.7000000000E+01 0.1374110908E-01 0.7262810932E-02 0.6478298147E-02 + 0.8000000000E+01 0.1420842632E-01 0.7729059346E-02 0.6479366977E-02 + 0.9000000000E+01 0.1478612211E-01 0.7998269465E-02 0.6787852645E-02 + 0.1000000000E+02 0.1342004651E-01 0.7007244616E-02 0.6412801889E-02 + 0.1100000000E+02 0.1204463696E-01 0.6593592776E-02 0.5451044183E-02 + 0.1200000000E+02 0.1456863041E-01 0.8343406443E-02 0.6225223967E-02 + 0.1300000000E+02 0.1381476779E-01 0.7974751335E-02 0.5840016458E-02 + 0.1400000000E+02 0.1250360305E-01 0.6971732195E-02 0.5531870852E-02 + 0.1500000000E+02 0.1343391609E-01 0.7125686577E-02 0.6308229517E-02 + 0.1600000000E+02 0.1203339223E-01 0.6173066149E-02 0.5860326077E-02 + 0.1700000000E+02 0.1346966481E-01 0.7444351019E-02 0.6025313793E-02 + 0.1800000000E+02 0.1280969769E-01 0.6846304693E-02 0.5963392995E-02 + 0.1900000000E+02 0.1403983413E-01 0.8144062000E-02 0.5895772131E-02 + 0.2000000000E+02 0.1221906310E-01 0.6789029898E-02 0.5430033200E-02 + 0.2100000000E+02 0.1301751363E-01 0.6752937241E-02 0.6264576394E-02 + 0.2200000000E+02 0.1412698324E-01 0.6992694849E-02 0.7134288387E-02 + 0.2300000000E+02 0.1359467381E-01 0.7785864242E-02 0.5808809569E-02 diff --git a/tests/atomic_distribution/reference/outfile.mean_square_displacement.hdf5 b/tests/atomic_distribution/reference/outfile.mean_square_displacement.hdf5 new file mode 100644 index 00000000..0fa9bac1 Binary files /dev/null and b/tests/atomic_distribution/reference/outfile.mean_square_displacement.hdf5 differ diff --git a/tests/atomic_distribution/reference/outfile.pair_distribution.hdf5 b/tests/atomic_distribution/reference/outfile.pair_distribution.hdf5 new file mode 100644 index 00000000..53001544 Binary files /dev/null and b/tests/atomic_distribution/reference/outfile.pair_distribution.hdf5 differ diff --git a/tests/atomic_distribution/reference/outfile.powder_diffraction.hdf5 b/tests/atomic_distribution/reference/outfile.powder_diffraction.hdf5 new file mode 100644 index 00000000..3dd62490 Binary files /dev/null and b/tests/atomic_distribution/reference/outfile.powder_diffraction.hdf5 differ diff --git a/tests/atomic_distribution/test_atomic_distribution.py b/tests/atomic_distribution/test_atomic_distribution.py new file mode 100644 index 00000000..fab3434b --- /dev/null +++ b/tests/atomic_distribution/test_atomic_distribution.py @@ -0,0 +1,41 @@ +import numpy as np +import xarray as xr +from pathlib import Path + +parent = Path(__file__).parent +folder = parent / "reference" + +files_hdf5 = [ + "outfile.mean_square_displacement.hdf5", + "outfile.pair_distribution.hdf5", + "outfile.powder_diffraction.hdf5", +] + + +def test_mean_square_displacement(file="outfile.mean_square_displacement"): + file_ref = folder / file + file_new = parent / file + + data_ref = np.loadtxt(file_ref) + data_new = np.loadtxt(file_new) + + np.testing.assert_allclose(data_ref, data_new, err_msg=file_new.absolute()) + + +def test_hdf5(files=files_hdf5, decimals=7): + for file in files: + file_ref = folder / file + file_new = parent / file + + ds_ref = xr.load_dataset(file_ref) + ds_new = xr.load_dataset(file_new) + + for var in ds_ref.data_vars: + x = ds_ref[var].round(decimals=decimals) + y = ds_new[var].round(decimals=decimals) + np.testing.assert_allclose(x, y, err_msg=var) + + +if __name__ == "__main__": + test_mean_square_displacement() + test_hdf5() diff --git a/tests/canonical_configuration/Makefile b/tests/canonical_configuration/Makefile new file mode 100644 index 00000000..5bd8de80 --- /dev/null +++ b/tests/canonical_configuration/Makefile @@ -0,0 +1,6 @@ +testfiles: + canonical_configuration --modes | tail -n 12 | tee canonical_configuration.dat + rm contcar* + +test: testfiles + pytest diff --git a/tests/canonical_configuration/infile.forceconstant b/tests/canonical_configuration/infile.forceconstant new file mode 120000 index 00000000..4b261f83 --- /dev/null +++ b/tests/canonical_configuration/infile.forceconstant @@ -0,0 +1 @@ +../infiles/infile.forceconstant \ No newline at end of file diff --git a/tests/canonical_configuration/infile.ssposcar b/tests/canonical_configuration/infile.ssposcar new file mode 120000 index 00000000..b943f946 --- /dev/null +++ b/tests/canonical_configuration/infile.ssposcar @@ -0,0 +1 @@ +../infiles/infile.ucposcar \ No newline at end of file diff --git a/tests/canonical_configuration/infile.ucposcar b/tests/canonical_configuration/infile.ucposcar new file mode 120000 index 00000000..b943f946 --- /dev/null +++ b/tests/canonical_configuration/infile.ucposcar @@ -0,0 +1 @@ +../infiles/infile.ucposcar \ No newline at end of file diff --git a/tests/canonical_configuration/reference/canonical_configuration.dat b/tests/canonical_configuration/reference/canonical_configuration.dat new file mode 100644 index 00000000..62691367 --- /dev/null +++ b/tests/canonical_configuration/reference/canonical_configuration.dat @@ -0,0 +1,12 @@ + 1 + 0.00000 0.00000 NaN 0.00000 0.00000 0.00000000 + 2 - 0.00000 0.00000 NaN 0.00000 0.00000 0.00000000 + 3 + 0.00000 0.00000 NaN 0.00000 0.00000 0.00000000 + 4 - 0.00000 0.00000 NaN 0.00000 0.00000 0.00000000 + 5 + 0.00000 0.00000 NaN 0.00000 0.00000 0.00000000 + 6 - 0.00000 0.00000 NaN 0.00000 0.00000 0.00000000 + 7 + 50.00000 50.00000 1.00000 50.00000 7.14286 0.00397797 + 8 - 50.00000 50.00000 1.00000 50.00000 12.50000 0.00696145 + 9 + 50.00000 50.00000 1.00000 50.00000 16.66667 0.00928193 + 10 - 50.00000 50.00000 1.00000 50.00000 20.00000 0.01113832 + 11 + 50.00000 20.79236 1.13229 35.39618 21.39965 0.01175817 + 12 - 50.00000 20.79236 1.24180 35.39618 22.56603 0.01227471 diff --git a/tests/canonical_configuration/test_canonical_configuration.py b/tests/canonical_configuration/test_canonical_configuration.py new file mode 100644 index 00000000..0fa8bb96 --- /dev/null +++ b/tests/canonical_configuration/test_canonical_configuration.py @@ -0,0 +1,33 @@ +import numpy as np +from pathlib import Path + +parent = Path(__file__).parent +folder = parent / "reference" + + +def _check_numeric(character): + try: + float(character) + return True + except ValueError: + return False + + +def _read_log(file): + rows = [] + with open(file) as f: + for line in f: + rows.append([s for s in line.split() if _check_numeric(s)]) + + return np.nan_to_num(np.array(rows, dtype=float)) + + +def test_log(file="canonical_configuration.dat"): + data_ref = _read_log(folder / file) + data_new = _read_log(parent / file) + + np.testing.assert_allclose(data_ref, data_new, err_msg=(parent / file).absolute()) + + +if __name__ == "__main__": + test_log() diff --git a/tests/crystal_structure_info/Makefile b/tests/crystal_structure_info/Makefile new file mode 100644 index 00000000..751ee148 --- /dev/null +++ b/tests/crystal_structure_info/Makefile @@ -0,0 +1,5 @@ +testfiles: + crystal_structure_info + +test: testfiles + pytest diff --git a/tests/crystal_structure_info/infile.ucposcar b/tests/crystal_structure_info/infile.ucposcar new file mode 120000 index 00000000..b943f946 --- /dev/null +++ b/tests/crystal_structure_info/infile.ucposcar @@ -0,0 +1 @@ +../infiles/infile.ucposcar \ No newline at end of file diff --git a/tests/crystal_structure_info/reference/outfile.qpoints_dispersion b/tests/crystal_structure_info/reference/outfile.qpoints_dispersion new file mode 100644 index 00000000..8b723567 --- /dev/null +++ b/tests/crystal_structure_info/reference/outfile.qpoints_dispersion @@ -0,0 +1,7 @@ +FCC ! Bravais lattice type + 100 ! Number of points on each path + 4 ! Number paths between special points +GM X ! Starting and ending special point +X U ! +K GM ! +GM L ! diff --git a/tests/crystal_structure_info/test_crystal_structure_info.py b/tests/crystal_structure_info/test_crystal_structure_info.py new file mode 100644 index 00000000..95606325 --- /dev/null +++ b/tests/crystal_structure_info/test_crystal_structure_info.py @@ -0,0 +1,16 @@ +from pathlib import Path +import filecmp + +parent = Path(__file__).parent +folder = parent / "reference" + + +def test_output(file="outfile.qpoints_dispersion"): + file_ref = folder / file + file_new = parent / file + + assert filecmp.cmp(file_ref, file_new), file_new.absolute() + + +if __name__ == "__main__": + test_output() diff --git a/tests/extract_forceconstants/Makefile b/tests/extract_forceconstants/Makefile new file mode 100644 index 00000000..0831261e --- /dev/null +++ b/tests/extract_forceconstants/Makefile @@ -0,0 +1,2 @@ +testfiles: + extract_forceconstants -rc2 0 -rc3 0 --polar diff --git a/tests/extract_forceconstants/infile.lotosplitting b/tests/extract_forceconstants/infile.lotosplitting new file mode 120000 index 00000000..9347662c --- /dev/null +++ b/tests/extract_forceconstants/infile.lotosplitting @@ -0,0 +1 @@ +../infiles/infile.lotosplitting \ No newline at end of file diff --git a/tests/extract_forceconstants/infile.sim.hdf5 b/tests/extract_forceconstants/infile.sim.hdf5 new file mode 120000 index 00000000..4df3cf7f --- /dev/null +++ b/tests/extract_forceconstants/infile.sim.hdf5 @@ -0,0 +1 @@ +../infiles/infile.sim.hdf5 \ No newline at end of file diff --git a/tests/extract_forceconstants/infile.ssposcar b/tests/extract_forceconstants/infile.ssposcar new file mode 120000 index 00000000..1cfa068d --- /dev/null +++ b/tests/extract_forceconstants/infile.ssposcar @@ -0,0 +1 @@ +../infiles/infile.ssposcar \ No newline at end of file diff --git a/tests/extract_forceconstants/infile.ucposcar b/tests/extract_forceconstants/infile.ucposcar new file mode 120000 index 00000000..b943f946 --- /dev/null +++ b/tests/extract_forceconstants/infile.ucposcar @@ -0,0 +1 @@ +../infiles/infile.ucposcar \ No newline at end of file diff --git a/tests/extract_forceconstants/reference/outfile.forceconstant b/tests/extract_forceconstants/reference/outfile.forceconstant new file mode 100644 index 00000000..87dbab66 --- /dev/null +++ b/tests/extract_forceconstants/reference/outfile.forceconstant @@ -0,0 +1,105 @@ + 2 How many atoms per unit cell + 2.112879622787918 Realspace cutoff (A) + 7 How many neighbours does atom 1 have + 1 In the unit cell, what is the index of neighbour 1 of atom 1 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 9.2425917243209099 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 9.2425917243209117 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 9.2425917243209099 + 2 In the unit cell, what is the index of neighbour 2 of atom 1 + 1.0000000000000000 1.0000000000000000 -0.0000000000000000 + -0.48335960617667906 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 -0.48335960617667906 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 -3.6545766498070971 + 2 In the unit cell, what is the index of neighbour 3 of atom 1 + 1.0000000000000000 -0.0000000000000000 1.0000000000000000 + -0.48335960617667906 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 -3.6545766498070971 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 -0.48335960617667906 + 2 In the unit cell, what is the index of neighbour 4 of atom 1 + 1.0000000000000000 0.0000000000000000 -0.0000000000000000 + -3.6545766498070971 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 -0.48335960617667906 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 -0.48335960617667906 + 2 In the unit cell, what is the index of neighbour 5 of atom 1 + 0.0000000000000000 1.0000000000000000 1.0000000000000000 + -3.6545766498070971 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 -0.48335960617667906 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 -0.48335960617667906 + 2 In the unit cell, what is the index of neighbour 6 of atom 1 + 0.0000000000000000 1.0000000000000000 -0.0000000000000000 + -0.48335960617667906 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 -3.6545766498070971 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 -0.48335960617667906 + 2 In the unit cell, what is the index of neighbour 7 of atom 1 + 0.0000000000000000 -0.0000000000000000 1.0000000000000000 + -0.48335960617667906 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 -0.48335960617667906 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 -3.6545766498070971 + 7 How many neighbours does atom 2 have + 2 In the unit cell, what is the index of neighbour 1 of atom 2 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 9.2425917243209099 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 9.2425917243209117 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 9.2425917243209099 + 1 In the unit cell, what is the index of neighbour 2 of atom 2 + -0.0000000000000000 0.0000000000000000 -1.0000000000000000 + -0.48335960617667906 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 -0.48335960617667906 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 -3.6545766498070971 + 1 In the unit cell, what is the index of neighbour 3 of atom 2 + -0.0000000000000000 -1.0000000000000000 0.0000000000000000 + -0.48335960617667906 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 -3.6545766498070971 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 -0.48335960617667906 + 1 In the unit cell, what is the index of neighbour 4 of atom 2 + -0.0000000000000000 -1.0000000000000000 -1.0000000000000000 + -3.6545766498070971 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 -0.48335960617667906 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 -0.48335960617667906 + 1 In the unit cell, what is the index of neighbour 5 of atom 2 + -1.0000000000000000 -0.0000000000000000 0.0000000000000000 + -3.6545766498070971 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 -0.48335960617667906 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 -0.48335960617667906 + 1 In the unit cell, what is the index of neighbour 6 of atom 2 + -1.0000000000000000 0.0000000000000000 -1.0000000000000000 + -0.48335960617667906 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 -3.6545766498070971 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 -0.48335960617667906 + 1 In the unit cell, what is the index of neighbour 7 of atom 2 + -1.0000000000000000 -1.0000000000000000 0.0000000000000000 + -0.48335960617667906 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 -0.48335960617667906 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 -3.6545766498070971 + 3 # This is a forceconstant for a polar material. + 3.169986000000 0.000000000000 0.000000000000 Dielectric tensor xx xy xz + 0.000000000000 3.169986000000 0.000000000000 Dielectric tensor yx yy yz + 0.000000000000 0.000000000000 3.169986000000 Dielectric tensor zx zy zz + 0.67637716421034555 # Coupling parameter in Ewald summation + 1 # number of irreducible components in the Born charges + 1.967110000000 # irrep of Born charge + 1.000000000000 + 0.000000000000 + 0.000000000000 + 0.000000000000 + 1.000000000000 + 0.000000000000 + 0.000000000000 + 0.000000000000 + 1.000000000000 + -1.000000000000 + 0.000000000000 + 0.000000000000 + 0.000000000000 + -1.000000000000 + 0.000000000000 + 0.000000000000 + 0.000000000000 + -1.000000000000 + 1.967110000000 0.000000000000 0.000000000000 Born effective charge atom 1 + 0.000000000000 1.967110000000 0.000000000000 + 0.000000000000 0.000000000000 1.967110000000 + -1.967110000000 0.000000000000 0.000000000000 Born effective charge atom 2 + 0.000000000000 -1.967110000000 0.000000000000 + 0.000000000000 0.000000000000 -1.967110000000 diff --git a/tests/extract_forceconstants/reference/outfile.forceconstant_thirdorder b/tests/extract_forceconstants/reference/outfile.forceconstant_thirdorder new file mode 100644 index 00000000..4b13e477 --- /dev/null +++ b/tests/extract_forceconstants/reference/outfile.forceconstant_thirdorder @@ -0,0 +1,574 @@ + 2 How many atoms per unit cell + 4.745870040189468 Realspace cutoff (A) + 19 How many triplets are atom 1 part of + 1 atom 1 in triplet 1 + 1 atom 2 in triplet 1 + 1 atom 3 in triplet 1 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 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triplet 19 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + -1.0000000000000000 -1.0000000000000000 0.0000000000000000 + -1.0000000000000000 -1.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.22872822686597341 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.22872822686597341 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.22872822686597341 + 0.0000000000000000 0.22872822686597341 0.0000000000000000 + 0.22872822686597924 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.22872822686597924 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 -22.403004077861162 diff --git a/tests/extract_forceconstants/test_extract_forceconstants.py b/tests/extract_forceconstants/test_extract_forceconstants.py new file mode 100644 index 00000000..994b6b34 --- /dev/null +++ b/tests/extract_forceconstants/test_extract_forceconstants.py @@ -0,0 +1,49 @@ +import numpy as np +from pathlib import Path + +parent = Path(__file__).parent +folder = parent / "reference" + + +def _read_fc(file, offset1, offset2): + rows = [] + with open(file) as f: + # read header + next(f) + next(f) + nneighbors = int(next(f).split()[0]) + + lines = f.readlines() + + for ii in range(nneighbors): + row = lines[ii * offset1 + offset2 : (ii + 1) * offset1] + rows.append(np.fromstring("".join(row), sep=" ")) + + return np.array(rows) + + +def _read_fc2(file): + return _read_fc(file, offset1=5, offset2=2) + + +def _read_fc3(file): + return _read_fc(file, offset1=15, offset2=3) + + +def test_fc2(file="outfile.forceconstant"): + data_ref = _read_fc2(folder / file) + data_new = _read_fc2(parent / file) + + np.testing.assert_allclose(data_ref, data_new, err_msg=(parent / file).absolute()) + + +def test_fc3(file="outfile.forceconstant_thirdorder"): + data_ref = _read_fc3(folder / file) + data_new = _read_fc3(parent / file) + + np.testing.assert_allclose(data_ref, data_new, err_msg=(parent / file).absolute()) + + +if __name__ == "__main__": + test_fc2() + test_fc3() diff --git a/tests/generate_structure/Makefile b/tests/generate_structure/Makefile new file mode 100644 index 00000000..eaee8fba --- /dev/null +++ b/tests/generate_structure/Makefile @@ -0,0 +1,2 @@ +testfiles: + generate_structure -na 200 | tee generate_structure.log diff --git a/tests/generate_structure/infile.ucposcar b/tests/generate_structure/infile.ucposcar new file mode 120000 index 00000000..b943f946 --- /dev/null +++ b/tests/generate_structure/infile.ucposcar @@ -0,0 +1 @@ +../infiles/infile.ucposcar \ No newline at end of file diff --git a/tests/generate_structure/reference/generate_structure.log b/tests/generate_structure/reference/generate_structure.log new file mode 100644 index 00000000..9ded8a0c --- /dev/null +++ b/tests/generate_structure/reference/generate_structure.log @@ -0,0 +1,12 @@ + ... read unitcell + ... built supercell + Supercellmatrix: + 3 3 -3 + 3 -3 3 + 3 -3 -3 + Filling ratio: 100.0000000 % of the ideal cube + a,b,c (Ang): 12.6772777 12.6772777 12.6772777 + alpha,beta,gamma (deg): 90.0000000 90.0000000 90.0000000 + number of atoms: 216 + + ... wrote supercell in VASP format diff --git a/tests/generate_structure/test_generate_structure.py b/tests/generate_structure/test_generate_structure.py new file mode 100644 index 00000000..599e4d4d --- /dev/null +++ b/tests/generate_structure/test_generate_structure.py @@ -0,0 +1,22 @@ +import numpy as np +from pathlib import Path + +parent = Path(__file__).parent +folder = parent / "reference" + + +def _read_log(file): + """Return number of atoms only""" + natoms = int(open(file).readlines()[9].split()[3]) + return natoms + + +def test_log(file="generate_structure.log"): + data_ref = _read_log(folder / file) + data_new = _read_log(parent / file) + + np.testing.assert_allclose(data_ref, data_new, err_msg=(parent / file).absolute()) + + +if __name__ == "__main__": + test_log() diff --git a/tests/infiles/README.md b/tests/infiles/README.md new file mode 100644 index 00000000..7c65f7a3 --- /dev/null +++ b/tests/infiles/README.md @@ -0,0 +1,10 @@ +Test files +=== + +Forceconstants for testing were created with + +```bash +extract_forceconstants -rc2 0 -rc3 --polar +``` + +from TDEP commit `8c01e0343e4098f1d160efc141f8af6ae7f54941`. \ No newline at end of file diff --git a/tests/infiles/infile.forceconstant b/tests/infiles/infile.forceconstant new file mode 100644 index 00000000..bcfa92bc --- /dev/null +++ b/tests/infiles/infile.forceconstant @@ -0,0 +1,105 @@ + 2 How many atoms per unit cell + 2.112879622787918 Realspace cutoff (A) + 7 How many neighbours does atom 1 have + 1 In the unit cell, what is the index of neighbour 1 of atom 1 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 9.2568651356292229 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 9.2568651356292229 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 9.2568651356292229 + 2 In the unit cell, what is the index of neighbour 2 of atom 1 + 1.0000000000000000 1.0000000000000000 -0.0000000000000000 + -0.48437772618761321 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 -0.48437772618761321 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 -3.6596771154393846 + 2 In the unit cell, what is the index of neighbour 3 of atom 1 + 1.0000000000000000 -0.0000000000000000 1.0000000000000000 + -0.48437772618761321 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 -3.6596771154393846 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 -0.48437772618761321 + 2 In the unit cell, what is the index of neighbour 4 of atom 1 + 1.0000000000000000 0.0000000000000000 -0.0000000000000000 + -3.6596771154393846 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 -0.48437772618761321 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 -0.48437772618761321 + 2 In the unit cell, what is the index of neighbour 5 of atom 1 + 0.0000000000000000 1.0000000000000000 1.0000000000000000 + -3.6596771154393846 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 -0.48437772618761321 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 -0.48437772618761321 + 2 In the unit cell, what is the index of neighbour 6 of atom 1 + 0.0000000000000000 1.0000000000000000 -0.0000000000000000 + -0.48437772618761321 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 -3.6596771154393846 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 -0.48437772618761321 + 2 In the unit cell, what is the index of neighbour 7 of atom 1 + 0.0000000000000000 -0.0000000000000000 1.0000000000000000 + -0.48437772618761321 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 -0.48437772618761321 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 -3.6596771154393846 + 7 How many neighbours does atom 2 have + 2 In the unit cell, what is the index of neighbour 1 of atom 2 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 9.2568651356292229 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 9.2568651356292229 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 9.2568651356292229 + 1 In the unit cell, what is the index of neighbour 2 of atom 2 + -0.0000000000000000 0.0000000000000000 -1.0000000000000000 + -0.48437772618761321 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 -0.48437772618761321 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 -3.6596771154393846 + 1 In the unit cell, what is the index of neighbour 3 of atom 2 + -0.0000000000000000 -1.0000000000000000 0.0000000000000000 + -0.48437772618761321 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 -3.6596771154393846 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 -0.48437772618761321 + 1 In the unit cell, what is the index of neighbour 4 of atom 2 + -0.0000000000000000 -1.0000000000000000 -1.0000000000000000 + -3.6596771154393846 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 -0.48437772618761321 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 -0.48437772618761321 + 1 In the unit cell, what is the index of neighbour 5 of atom 2 + -1.0000000000000000 -0.0000000000000000 0.0000000000000000 + -3.6596771154393846 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 -0.48437772618761321 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 -0.48437772618761321 + 1 In the unit cell, what is the index of neighbour 6 of atom 2 + -1.0000000000000000 0.0000000000000000 -1.0000000000000000 + -0.48437772618761321 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 -3.6596771154393846 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 -0.48437772618761321 + 1 In the unit cell, what is the index of neighbour 7 of atom 2 + -1.0000000000000000 -1.0000000000000000 0.0000000000000000 + -0.48437772618761321 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 -0.48437772618761321 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 -3.6596771154393846 + 3 # This is a forceconstant for a polar material. + 3.169986000000 0.000000000000 0.000000000000 Dielectric tensor xx xy xz + 0.000000000000 3.169986000000 0.000000000000 Dielectric tensor yx yy yz + 0.000000000000 0.000000000000 3.169986000000 Dielectric tensor zx zy zz + 0.67637716421034555 # Coupling parameter in Ewald summation + 1 # number of irreducible components in the Born charges + 1.967110000000 # irrep of Born charge + 1.000000000000 + 0.000000000000 + 0.000000000000 + 0.000000000000 + 1.000000000000 + 0.000000000000 + 0.000000000000 + 0.000000000000 + 1.000000000000 + -1.000000000000 + 0.000000000000 + 0.000000000000 + 0.000000000000 + -1.000000000000 + 0.000000000000 + 0.000000000000 + 0.000000000000 + -1.000000000000 + 1.967110000000 0.000000000000 0.000000000000 Born effective charge atom 1 + 0.000000000000 1.967110000000 0.000000000000 + 0.000000000000 0.000000000000 1.967110000000 + -1.967110000000 0.000000000000 0.000000000000 Born effective charge atom 2 + 0.000000000000 -1.967110000000 0.000000000000 + 0.000000000000 0.000000000000 -1.967110000000 diff --git a/tests/infiles/infile.forceconstant_thirdorder b/tests/infiles/infile.forceconstant_thirdorder new file mode 100644 index 00000000..5c36d81f --- /dev/null +++ b/tests/infiles/infile.forceconstant_thirdorder @@ -0,0 +1,574 @@ + 2 How many atoms per unit cell + 4.745870040189468 Realspace cutoff (A) + 19 How many triplets are atom 1 part of + 1 atom 1 in triplet 1 + 1 atom 2 in triplet 1 + 1 atom 3 in triplet 1 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 1 atom 1 in triplet 2 + 1 atom 2 in triplet 2 + 2 atom 3 in triplet 2 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 1.0000000000000000 1.0000000000000000 -0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.19299509202107498 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.19299509202107548 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.19299509202107498 + 0.0000000000000000 0.19299509202107548 0.0000000000000000 + 0.19299509202107548 0.0000000000000000 0.0000000000000000 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+++ b/tests/infiles/infile.lotosplitting @@ -0,0 +1,9 @@ + 3.16998600 0.00000000 -0.00000000 + 0.00000000 3.16998600 -0.00000000 + -0.00000000 -0.00000000 3.16998600 + 1.96711000 0.00000000 -0.00000000 + 0.00000000 1.96711000 0.00000000 + -0.00000000 -0.00000000 1.96711000 + -1.96711000 -0.00000000 0.00000000 + -0.00000000 -1.96711000 -0.00000000 + 0.00000000 -0.00000000 -1.96711000 diff --git a/tests/infiles/infile.meta b/tests/infiles/infile.meta new file mode 100644 index 00000000..4ae30418 --- /dev/null +++ b/tests/infiles/infile.meta @@ -0,0 +1,4 @@ + 216 # N atoms + 24 # N timesteps + 1.0 # timestep in fs (currently not used ) + -314.1592 # temperature in K (currently not used) diff --git a/tests/infiles/infile.positions b/tests/infiles/infile.positions new file mode 100644 index 00000000..0f662ff2 --- /dev/null +++ b/tests/infiles/infile.positions @@ -0,0 +1,5184 @@ + 1.665484235710800e-01 1.719178153896000e-01 1.676086273363800e-01 + 1.672096595872000e-01 3.298280776531700e-01 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a/tests/lineshape/Makefile b/tests/lineshape/Makefile new file mode 100644 index 00000000..32626711 --- /dev/null +++ b/tests/lineshape/Makefile @@ -0,0 +1,2 @@ +testfiles: + lineshape diff --git a/tests/lineshape/infile.forceconstant b/tests/lineshape/infile.forceconstant new file mode 120000 index 00000000..4b261f83 --- /dev/null +++ b/tests/lineshape/infile.forceconstant @@ -0,0 +1 @@ +../infiles/infile.forceconstant \ No newline at end of file diff --git a/tests/lineshape/infile.forceconstant_thirdorder b/tests/lineshape/infile.forceconstant_thirdorder new file mode 120000 index 00000000..f544ade8 --- /dev/null +++ b/tests/lineshape/infile.forceconstant_thirdorder @@ -0,0 +1 @@ +../infiles/infile.forceconstant_thirdorder \ No newline at end of file diff --git a/tests/lineshape/infile.ucposcar b/tests/lineshape/infile.ucposcar new file mode 120000 index 00000000..b943f946 --- /dev/null +++ b/tests/lineshape/infile.ucposcar @@ -0,0 +1 @@ +../infiles/infile.ucposcar \ No newline at end of file diff --git a/tests/lineshape/reference/outfile.phonon_self_energy.hdf5 b/tests/lineshape/reference/outfile.phonon_self_energy.hdf5 new file mode 100644 index 00000000..3dbbbc7f Binary files /dev/null and b/tests/lineshape/reference/outfile.phonon_self_energy.hdf5 differ diff --git a/tests/lineshape/test_lineshape.py b/tests/lineshape/test_lineshape.py new file mode 100644 index 00000000..101692eb --- /dev/null +++ b/tests/lineshape/test_lineshape.py @@ -0,0 +1,28 @@ +import numpy as np +import xarray as xr +from pathlib import Path + +parent = Path(__file__).parent +folder = parent / "reference" + +files_hdf5 = [ + "outfile.phonon_self_energy.hdf5", +] + + +def test_hdf5(files=files_hdf5): + for file in files: + file_ref = folder / file + file_new = parent / file + + ds_ref = xr.load_dataset(file_ref) + ds_new = xr.load_dataset(file_new) + + for var in ds_ref.data_vars: + x = ds_ref[var] + y = ds_new[var] + np.testing.assert_allclose(x, y, err_msg=var) + + +if __name__ == "__main__": + test_hdf5() diff --git a/tests/make_all_testfiles.sh b/tests/make_all_testfiles.sh new file mode 100644 index 00000000..ed9f649a --- /dev/null +++ b/tests/make_all_testfiles.sh @@ -0,0 +1,18 @@ +folders="anharmonic_free_energy/ +atomic_distribution/ +canonical_configuration/ +crystal_structure_info/ +extract_forceconstants/ +generate_structure/ +lineshape/ +pack_simulation/ +phonon_dispersion_relations/ +thermal_conductivity/ +" + +for folder in ${folders} +do + pushd $folder + make testfiles + popd +done diff --git a/tests/pack_simulation/Makefile b/tests/pack_simulation/Makefile new file mode 100644 index 00000000..bf7b79d3 --- /dev/null +++ b/tests/pack_simulation/Makefile @@ -0,0 +1,2 @@ +testfiles: + pack_simulation diff --git a/tests/pack_simulation/infile.forces b/tests/pack_simulation/infile.forces new file mode 120000 index 00000000..347ec060 --- /dev/null +++ b/tests/pack_simulation/infile.forces @@ -0,0 +1 @@ +../infiles/infile.forces \ No newline at end of file diff --git a/tests/pack_simulation/infile.meta b/tests/pack_simulation/infile.meta new file mode 120000 index 00000000..ef14956c --- /dev/null +++ b/tests/pack_simulation/infile.meta @@ -0,0 +1 @@ +../infiles/infile.meta \ No newline at end of file diff --git a/tests/pack_simulation/infile.positions b/tests/pack_simulation/infile.positions new file mode 120000 index 00000000..fcce51a5 --- /dev/null +++ b/tests/pack_simulation/infile.positions @@ -0,0 +1 @@ +../infiles/infile.positions \ No newline at end of file diff --git a/tests/pack_simulation/infile.ssposcar b/tests/pack_simulation/infile.ssposcar new file mode 120000 index 00000000..1cfa068d --- /dev/null +++ b/tests/pack_simulation/infile.ssposcar @@ -0,0 +1 @@ +../infiles/infile.ssposcar \ No newline at end of file diff --git a/tests/pack_simulation/infile.stat b/tests/pack_simulation/infile.stat new file mode 120000 index 00000000..3e9aa633 --- /dev/null +++ b/tests/pack_simulation/infile.stat @@ -0,0 +1 @@ +../infiles/infile.stat \ No newline at end of file diff --git a/tests/pack_simulation/infile.ucposcar b/tests/pack_simulation/infile.ucposcar new file mode 120000 index 00000000..b943f946 --- /dev/null +++ b/tests/pack_simulation/infile.ucposcar @@ -0,0 +1 @@ +../infiles/infile.ucposcar \ No newline at end of file diff --git a/tests/pack_simulation/reference/outfile.sim.hdf5 b/tests/pack_simulation/reference/outfile.sim.hdf5 new file mode 100644 index 00000000..f6fe9376 Binary files /dev/null and b/tests/pack_simulation/reference/outfile.sim.hdf5 differ diff --git a/tests/pack_simulation/test_pack_simulation.py b/tests/pack_simulation/test_pack_simulation.py new file mode 100644 index 00000000..07149db1 --- /dev/null +++ b/tests/pack_simulation/test_pack_simulation.py @@ -0,0 +1,28 @@ +import numpy as np +import xarray as xr +from pathlib import Path + +parent = Path(__file__).parent +folder = parent / "reference" + +files_hdf5 = [ + "outfile.sim.hdf5", +] + + +def test_hdf5(files=files_hdf5): + for file in files: + file_ref = folder / file + file_new = parent / file + + ds_ref = xr.load_dataset(file_ref) + ds_new = xr.load_dataset(file_new) + + for var in ds_ref.data_vars: + x = ds_ref[var] + y = ds_new[var] + np.testing.assert_allclose(x, y, err_msg=var) + + +if __name__ == "__main__": + test_hdf5() diff --git a/tests/phonon_dispersion_relations/Makefile b/tests/phonon_dispersion_relations/Makefile new file mode 100644 index 00000000..78b566a1 --- /dev/null +++ b/tests/phonon_dispersion_relations/Makefile @@ -0,0 +1,2 @@ +testfiles: + phonon_dispersion_relations diff --git a/tests/phonon_dispersion_relations/infile.forceconstant b/tests/phonon_dispersion_relations/infile.forceconstant new file mode 120000 index 00000000..4b261f83 --- /dev/null +++ b/tests/phonon_dispersion_relations/infile.forceconstant @@ -0,0 +1 @@ +../infiles/infile.forceconstant \ No newline at end of file diff --git a/tests/phonon_dispersion_relations/infile.ucposcar 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0.132406076331E+02 0.164356062833E+02 + 0.408582080993E+00 0.932707123231E+01 0.932707123231E+01 0.115210368777E+02 0.115210368777E+02 0.132708567536E+02 0.164088119705E+02 + 0.409677529126E+00 0.933643686871E+01 0.933643686871E+01 0.115137253437E+02 0.115137253437E+02 0.132892632570E+02 0.163924782533E+02 + 0.410772977259E+00 0.933957310525E+01 0.933957310525E+01 0.115112738206E+02 0.115112738206E+02 0.132954430359E+02 0.163869893867E+02 diff --git a/tests/phonon_dispersion_relations/test_dispersion_relations.py b/tests/phonon_dispersion_relations/test_dispersion_relations.py new file mode 100644 index 00000000..713ecb25 --- /dev/null +++ b/tests/phonon_dispersion_relations/test_dispersion_relations.py @@ -0,0 +1,19 @@ +import numpy as np +from pathlib import Path + +parent = Path(__file__).parent +folder = parent / "reference" + + +def test_dispersion(file="outfile.dispersion_relations"): + file_ref = folder / file + file_new = parent / file + + data_ref = np.loadtxt(file_ref) + data_new = np.loadtxt(file_new) + + np.testing.assert_allclose(data_ref, data_new, err_msg=file_new.absolute()) + + +if __name__ == "__main__": + test_dispersion() diff --git a/tests/requirements.txt b/tests/requirements.txt new file mode 100644 index 00000000..08639619 --- /dev/null +++ b/tests/requirements.txt @@ -0,0 +1,3 @@ +numpy +xarray[io] +pytest diff --git a/tests/thermal_conductivity/.gitignore b/tests/thermal_conductivity/.gitignore new file mode 100644 index 00000000..63d0446e --- /dev/null +++ b/tests/thermal_conductivity/.gitignore @@ -0,0 +1,2 @@ +infile.forceconstant +infile.forceconstant_thirdorder diff --git a/tests/thermal_conductivity/Makefile b/tests/thermal_conductivity/Makefile new file mode 100644 index 00000000..36fcfe16 --- /dev/null +++ b/tests/thermal_conductivity/Makefile @@ -0,0 +1,9 @@ +testfiles: + extract_forceconstants -rc2 0 -rc3 3 --polar + ln -sf outfile.forceconstant infile.forceconstant + ln -sf outfile.forceconstant_thirdorder infile.forceconstant_thirdorder + thermal_conductivity -qg 5 5 5 + +clean: + rm -f outfile.* + rm -f infile.forceconstant* diff --git a/tests/thermal_conductivity/infile.lotosplitting b/tests/thermal_conductivity/infile.lotosplitting new file mode 120000 index 00000000..9347662c --- /dev/null +++ b/tests/thermal_conductivity/infile.lotosplitting @@ -0,0 +1 @@ +../infiles/infile.lotosplitting \ No newline at end of file diff --git a/tests/thermal_conductivity/infile.sim.hdf5 b/tests/thermal_conductivity/infile.sim.hdf5 new file mode 120000 index 00000000..4df3cf7f --- /dev/null +++ b/tests/thermal_conductivity/infile.sim.hdf5 @@ -0,0 +1 @@ +../infiles/infile.sim.hdf5 \ No newline at end of file diff --git a/tests/thermal_conductivity/infile.ssposcar b/tests/thermal_conductivity/infile.ssposcar new file mode 120000 index 00000000..1cfa068d --- /dev/null +++ b/tests/thermal_conductivity/infile.ssposcar @@ -0,0 +1 @@ +../infiles/infile.ssposcar \ No newline at end of file diff --git a/tests/thermal_conductivity/infile.ucposcar b/tests/thermal_conductivity/infile.ucposcar new file mode 120000 index 00000000..b943f946 --- /dev/null +++ b/tests/thermal_conductivity/infile.ucposcar @@ -0,0 +1 @@ +../infiles/infile.ucposcar \ No newline at end of file diff --git a/tests/thermal_conductivity/reference/outfile.cumulative_kappa.hdf5 b/tests/thermal_conductivity/reference/outfile.cumulative_kappa.hdf5 new file mode 100644 index 00000000..1b88f2e0 Binary files /dev/null and b/tests/thermal_conductivity/reference/outfile.cumulative_kappa.hdf5 differ diff --git a/tests/thermal_conductivity/reference/outfile.thermal_conductivity b/tests/thermal_conductivity/reference/outfile.thermal_conductivity new file mode 100644 index 00000000..8fd193d4 --- /dev/null +++ b/tests/thermal_conductivity/reference/outfile.thermal_conductivity @@ -0,0 +1,5 @@ + 0.1000000000E+03 0.8401215675E+02 0.8403766075E+02 0.8403620479E+02 0.1488700589E-02 -0.7279825830E-03 -0.1488700589E-02 0.2804715107E-01 0.7827100298E-03 0.3148041711E-02 + 0.1500000000E+03 0.7351442963E+02 0.7351830035E+02 0.7351791150E+02 0.1914186702E-02 0.0000000000E+00 -0.1914186702E-02 0.4532011439E-02 0.0000000000E+00 0.8665347242E-03 + 0.2000000000E+03 0.6342366780E+02 0.6342493120E+02 0.6342475368E+02 0.2014264053E-02 0.0000000000E+00 -0.2014264053E-02 0.1545332927E-02 0.0000000000E+00 0.4161762126E-03 + 0.2500000000E+03 0.5501041140E+02 0.5501085766E+02 0.5501077286E+02 0.1790013526E-02 0.0000000000E+00 -0.1790013526E-02 0.5713371999E-03 0.0000000000E+00 0.2267709134E-03 + 0.3000000000E+03 0.4826283316E+02 0.4826293836E+02 0.4826289920E+02 0.1551500733E-02 0.0000000000E+00 -0.1551500733E-02 0.1567514628E-03 0.0000000000E+00 0.0000000000E+00 diff --git a/tests/thermal_conductivity/test_thermal_conductivity.py b/tests/thermal_conductivity/test_thermal_conductivity.py new file mode 100644 index 00000000..9a0e6832 --- /dev/null +++ b/tests/thermal_conductivity/test_thermal_conductivity.py @@ -0,0 +1,41 @@ +import numpy as np +import xarray as xr +from pathlib import Path + +parent = Path(__file__).parent +folder = parent / "reference" + +files_hdf5 = [ + "outfile.cumulative_kappa.hdf5", +] + + +def test_thermal_conductivity(file="outfile.thermal_conductivity", atol=20, rtol=5): + file_ref = folder / file + file_new = parent / file + + data_ref = np.loadtxt(file_ref) + data_new = np.loadtxt(file_new) + + np.testing.assert_allclose( + data_ref, data_new, atol=atol, rtol=rtol, err_msg=file_new.absolute() + ) + + +def test_hdf5(files=files_hdf5, atol=1, rtol=0.01): + for file in files: + file_ref = folder / file + file_new = parent / file + + ds_ref = xr.load_dataset(file_ref) + ds_new = xr.load_dataset(file_new) + + for var in ds_ref.data_vars: + x = ds_ref[var] + y = ds_new[var] + np.testing.assert_allclose(x, y, atol=atol, rtol=rtol, err_msg=var) + + +if __name__ == "__main__": + test_thermal_conductivity() + test_hdf5()