diff --git a/.github/workflows/python-app.yml b/.github/workflows/python-app.yml index 61bf9c04..4783be2a 100644 --- a/.github/workflows/python-app.yml +++ b/.github/workflows/python-app.yml @@ -1,59 +1,82 @@ -# This workflow will install Python dependencies, run tests and lint with a single version of Python +# This workflow will install Python dependencies, run tests and lint with a variety of Python versions # For more information see: https://help.github.com/actions/language-and-framework-guides/using-python-with-github-actions -name: Python application +name: Python package on: push: - branches: [ Fast_LANCZOS ] + branches: [ master ] pull_request: - branches: [ Fast_LANCZOS ] + branches: [ master ] jobs: build: runs-on: ubuntu-latest + strategy: + matrix: + python-version: [3.8] + + services: + rabbitmq: + image: rabbitmq:latest + ports: + - 5672:5672 + steps: - uses: actions/checkout@v2 - - name: Set up Python 3.9 + + - name: Set up Python ${{ matrix.python-version }} uses: actions/setup-python@v2 with: - python-version: 3.9 + python-version: ${{ matrix.python-version }} + - name: Install dependencies run: | python -m pip install --upgrade pip - pip install flake8 pytest - pip install ase spglib==2.2 julia - python -c 'import julia; julia.install()' + pip install flake8 pytest~=6.0 pgtest~=1.3 aiida-core~=2.3 aiida-quantumespresso~=4.3 + if [ ${{matrix.python-version}} -eq 2.7 ]; then pip install -r requirements2.txt; + else pip install -r requirements.txt; fi + aiida-pseudo install + - name: Lint with flake8 run: | # stop the build if there are Python syntax errors or undefined names flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics - - name: Prepare the installation + + - name: Install run: | sudo apt-get update - # Install the fortran compiler with lapack and blas - sudo apt-get install gfortran libblas-dev liblapack-dev build-essential \ - mpich libopenmpi-dev libgl1-mesa-glx libglib2.0-0 \ - libboost-all-dev + sudo apt-get install git gfortran libblas-dev liblapack-dev mpich - pip install mpi4py - - git clone https://github.com/SSCHAcode/CellConstructor.git - cd CellConstructor && python setup.py install --user && cd .. - rm -r CellConstructor - git clone https://github.com/SSCHAcode/python-sscha.git - cd python-sscha && python setup.py install --user && cd .. - rm -r python-sscha - - MPICC=mpicc python setup.py install --user - - cd CModules; make; cd .. + + pip install meson meson-python ninja + pip install mpi4py + + cd CellConstructor + pip install --no-build-isolation . + cd .. + + # Install the python-sscha + cd python-sscha + pip install --no-build-isolation . + cd .. + + # Install the tdscha package + pip install --no-build-isolation . + + # Install julia requirements + python -c 'import julia; julia.install()' - name: Test with pytest + env: + OMP_NUM_THREADS: 1 run: | - pytest + cd tests + rm -rf __pycache__ + # Test excluding very long running tests + pytest -v -m "not release" diff --git a/CModules/odd_corr_module.c b/CModules/odd_corr_module.c index 4cddd29f..4049f064 100644 --- a/CModules/odd_corr_module.c +++ b/CModules/odd_corr_module.c @@ -150,16 +150,16 @@ static PyObject *ApplyV3ToDyn(PyObject * self, PyObject * args) { } // Retrive the pointer to the data from the python object - X = (double*) PyArray_DATA(npy_X); - Y = (double*) PyArray_DATA(npy_Y); - rho = (double*) PyArray_DATA(npy_rho); - w = (double*) PyArray_DATA(npy_omega); - input = (double*) PyArray_DATA(npy_input); - output = (double*) PyArray_DATA(npy_output); + X = (double*) PyArray_DATA((PyArrayObject*)npy_X); + Y = (double*) PyArray_DATA((PyArrayObject*)npy_Y); + rho = (double*) PyArray_DATA((PyArrayObject*)npy_rho); + w = (double*) PyArray_DATA((PyArrayObject*)npy_omega); + input = (double*) PyArray_DATA((PyArrayObject*)npy_input); + output = (double*) PyArray_DATA((PyArrayObject*)npy_output); // Read the symmetries - symmetries = (double*)PyArray_DATA(npy_symmetries); - n_deg = (int*)PyArray_DATA(npy_n_deg); + symmetries = (double*)PyArray_DATA((PyArrayObject*)npy_symmetries); + n_deg = (int*)PyArray_DATA((PyArrayObject*)npy_n_deg); // Build the degeneracy space good_deg_space = (int **) malloc(sizeof(int*) * N_modes); @@ -169,7 +169,7 @@ static PyObject *ApplyV3ToDyn(PyObject * self, PyObject * args) { for (i = 0; i < N_modes;++i) { good_deg_space[i] = (int*) malloc(sizeof(int) * n_deg[i]); for (j = 0; j < n_deg[i]; ++j) { - good_deg_space[i][j] = ((int*) PyArray_DATA(npy_deg_space))[counter++]; + good_deg_space[i][j] = ((int*) PyArray_DATA((PyArrayObject*)npy_deg_space))[counter++]; } } @@ -252,16 +252,16 @@ static PyObject *ApplyV3_FT(PyObject * self, PyObject * args) { } // Retrive the pointer to the data from the python object - X = (double*) PyArray_DATA(npy_X); - Y = (double*) PyArray_DATA(npy_Y); - rho = (double*) PyArray_DATA(npy_rho); - w = (double*) PyArray_DATA(npy_omega); - input = (double*) PyArray_DATA(npy_input); - output = (double*) PyArray_DATA(npy_output); + X = (double*) PyArray_DATA((PyArrayObject*)npy_X); + Y = (double*) PyArray_DATA((PyArrayObject*)npy_Y); + rho = (double*) PyArray_DATA((PyArrayObject*)npy_rho); + w = (double*) PyArray_DATA((PyArrayObject*)npy_omega); + input = (double*) PyArray_DATA((PyArrayObject*)npy_input); + output = (double*) PyArray_DATA((PyArrayObject*)npy_output); // Read the symmetries - symmetries = (double*)PyArray_DATA(npy_symmetries); - n_deg = (int*)PyArray_DATA(npy_n_deg); + symmetries = (double*)PyArray_DATA((PyArrayObject*)npy_symmetries); + n_deg = (int*)PyArray_DATA((PyArrayObject*)npy_n_deg); // Build the degeneracy space good_deg_space = (int **) malloc(sizeof(int*) * N_modes); @@ -275,7 +275,7 @@ static PyObject *ApplyV3_FT(PyObject * self, PyObject * args) { good_deg_space[i] = (int*) malloc(sizeof(int) * n_deg[i]); if (DEB) printf("Mode %d -> ", i); for (j = 0; j < n_deg[i]; ++j) { - good_deg_space[i][j] = ((int*) PyArray_DATA(npy_deg_space))[counter++]; + good_deg_space[i][j] = ((int*) PyArray_DATA((PyArrayObject*)npy_deg_space))[counter++]; if (DEB) printf(" %d ", good_deg_space[i][j]); } if (DEB) printf("\n"); @@ -339,12 +339,12 @@ static PyObject *GetWeights(PyObject * self, PyObject * args) { } // Retrive the pointer to the data from the python object - X = (double*) PyArray_DATA(npy_X); - R1 = (double*) PyArray_DATA(npy_R1); - Y1 = (double*) PyArray_DATA(npy_Y1); - w = (double*) PyArray_DATA(npy_omega); + X = (double*) PyArray_DATA((PyArrayObject*)npy_X); + R1 = (double*) PyArray_DATA((PyArrayObject*)npy_R1); + Y1 = (double*) PyArray_DATA((PyArrayObject*)npy_Y1); + w = (double*) PyArray_DATA((PyArrayObject*)npy_omega); - weights = (double*) PyArray_DATA(npy_weights); + weights = (double*) PyArray_DATA((PyArrayObject*)npy_weights); get_weights(X, w, R1, Y1, T, N_modes, N_configs, weights); @@ -389,12 +389,12 @@ static PyObject *Get_D2DR2_PertV(PyObject * self, PyObject * args) { } // Retrive the pointer to the data from the python object - X = (double*) PyArray_DATA(npy_X); - Y = (double*) PyArray_DATA(npy_Y); - rho = (double*) PyArray_DATA(npy_rho); - w = (double*) PyArray_DATA(npy_omega); - weights = (double*) PyArray_DATA(npy_weights); - d2vdr2 = (double*) PyArray_DATA(npy_d2vdr2); + X = (double*) PyArray_DATA((PyArrayObject*)npy_X); + Y = (double*) PyArray_DATA((PyArrayObject*)npy_Y); + rho = (double*) PyArray_DATA((PyArrayObject*)npy_rho); + w = (double*) PyArray_DATA((PyArrayObject*)npy_omega); + weights = (double*) PyArray_DATA((PyArrayObject*)npy_weights); + d2vdr2 = (double*) PyArray_DATA((PyArrayObject*)npy_d2vdr2); // Apply the method get_d2v_dR2_pert(X, Y, w, weights, rho, T, N_modes, N_configs, d2vdr2); @@ -578,8 +578,8 @@ static PyObject * Get_Perturb_AveragesSym(PyObject * self, PyObject * args) { //printf("I'm here, %s:%d\n", __FILE__, __LINE__); for (i = 0; i < n_blocks; ++i) { - good_deg_space[i] = (int*) PyArray_DATA( PyList_GetItem(sym_basis_list, i)); //malloc(sizeof(int) * n_deg[i]); - good_syms[i] = (double*) PyArray_DATA( PyList_GetItem(sym_list, i)) ; // malloc(sizeof(double) * n_deg[i] * n_deg[i] * N_syms); + good_deg_space[i] = (int*) PyArray_DATA((PyArrayObject*) PyList_GetItem(sym_basis_list, i)); //malloc(sizeof(int) * n_deg[i]); + good_syms[i] = (double*) PyArray_DATA( (PyArrayObject*)PyList_GetItem(sym_list, i)) ; // malloc(sizeof(double) * n_deg[i] * n_deg[i] * N_syms); /* printf("Block:\n"); @@ -1081,9 +1081,9 @@ static PyObject * GetV3(PyObject * self, PyObject * args) { // Convert the array //numpy_array = PyArray_FROM_OTF(bare_array, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); - X = (double*) PyArray_DATA(npy_X); - Y = (double*) PyArray_DATA(npy_Y); - v3 = (double*) PyArray_DATA(npy_v3); + X = (double*) PyArray_DATA((PyArrayObject*)npy_X); + Y = (double*) PyArray_DATA((PyArrayObject*)npy_Y); + v3 = (double*) PyArray_DATA((PyArrayObject*)npy_v3); int i; @@ -1169,11 +1169,11 @@ static PyObject * ApplyV4(PyObject * self, PyObject * args) { // Convert the array //numpy_array = PyArray_FROM_OTF(bare_array, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); - X = (double*) PyArray_DATA(npy_X); - Y = (double*) PyArray_DATA(npy_Y); - Lambda = (double*) PyArray_DATA(npy_Lambda); - v_in = (double*) PyArray_DATA(npy_vin); - v_out = (double*) PyArray_DATA(npy_vout); + X = (double*) PyArray_DATA((PyArrayObject*)npy_X); + Y = (double*) PyArray_DATA((PyArrayObject*)npy_Y); + Lambda = (double*) PyArray_DATA((PyArrayObject*)npy_Lambda); + v_in = (double*) PyArray_DATA((PyArrayObject*)npy_vin); + v_out = (double*) PyArray_DATA((PyArrayObject*)npy_vout); int i; int a, b, c, d; @@ -1273,11 +1273,11 @@ static PyObject * GetV4(PyObject * self, PyObject * args) { // Convert the array //numpy_array = PyArray_FROM_OTF(bare_array, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); - X = (double*) PyArray_DATA(npy_X); - Y = (double*) PyArray_DATA(npy_Y); - rows = (int*) PyArray_DATA(npy_rows); - cols = (int*) PyArray_DATA(npy_cols); - v4_out = (double*) PyArray_DATA(npy_v4out); + X = (double*) PyArray_DATA( (PyArrayObject*)npy_X); + Y = (double*) PyArray_DATA( (PyArrayObject*)npy_Y); + rows = (int*) PyArray_DATA( (PyArrayObject*)npy_rows); + cols = (int*) PyArray_DATA( (PyArrayObject*)npy_cols); + v4_out = (double*) PyArray_DATA((PyArrayObject*)npy_v4out); int i; int a, b, c, d; diff --git a/Modules/DynamicalLanczos.py b/Modules/DynamicalLanczos.py index e2bab8e2..44270a23 100644 --- a/Modules/DynamicalLanczos.py +++ b/Modules/DynamicalLanczos.py @@ -728,7 +728,7 @@ def prepare_symmetrization(self, no_sym = False, verbose = True, symmetries = No t1 = time.time() if symmetries is None: - super_symmetries = CC.symmetries.GetSymmetriesFromSPGLIB(spglib.get_symmetry(super_structure.get_ase_atoms()), False) + super_symmetries = CC.symmetries.GetSymmetriesFromSPGLIB(spglib.get_symmetry(super_structure.get_spglib_cell()), False) else: super_symmetries = symmetries diff --git a/README.md b/README.md new file mode 100644 index 00000000..aa2a0178 --- /dev/null +++ b/README.md @@ -0,0 +1,65 @@ + +# Introduction + +## What is TD-SCHA? + +TD-SCHA is a theory to simulate quantum nuclear motion in materials with strong anharmonicity. +TD-SCHA stands for Time-Dependent Self-Consistent Harmonic Approximation, and it is the dynamical extension of the SCHA theory, that can describe equilibrium properties of materials accounting for both quantum and dynamical nuclear fluctuations. + +The `tdscha` Python library allows performing dynamical linear response calculations on top of the equilibrium results (computed with the `python-sscha` package). + +## Why would I need tdscha? + +### A Tool for Advanced Material Simulations + +**Enhanced Simulation Capabilities** +TD-SCHA is an essential tool for researchers and professionals in material science, particularly for simulating transport or thermal properties of materials, phase diagrams, and phonon-related properties. + +**Integration with python-sscha** +Seamless integration with `python-sscha` allows for the inclusion of both thermal and quantum phonon fluctuations in *ab initio* simulations. + +**Leveraging the SSCHA Method** + +**Quantum and Thermal Fluctuations** +The Stochastic Self-Consistent Harmonic Approximation (SSCHA) is a full-quantum method optimizing the nuclear wave-function or density matrix to minimize free energy, crucial for simulating highly anharmonic systems. + +**Efficiency and Cost-Effectiveness** +Despite its full quantum and thermal nature, the computational cost is comparable to classical molecular dynamics, enhanced by the algorithm's ability to exploit crystal symmetries. + +**User-Friendly and Versatile** + +**Python Library and Stand-alone Software** +Available both as a Python library and stand-alone software, with input scripts sharing syntax with Quantum ESPRESSO. + +**Broad Compatibility** +Can couple with any *ab initio* engine and interacts through the Atomic Simulation Environment (ASE) with an interface for automatic job submission on remote clusters. + +**Getting Started** + +**Easy to Use** +User-friendly with short, readable input files and comprehensive tutorials. + +**Download and Explore** +Download and install `python-sscha`, and start exploring the tutorials to enhance your material simulation projects. + +# How to install + +You need to have installed `python-sscha` and `CellConstructor` to work with `tdscha`. +Please read the installation guide for those packages before proceeding further. +You may find all instructions on the [official website](http://www.sscha.eu). + +To install from PyPI, simply type: + +```bash +pip install tdscha +``` +You can alternatively clone the repository from GitHub and install the package with: + +``` +pip install . +``` + + +# Quick start +Go to the [tutorials](https://sscha.eu/Tutorials/tutorial_05_ramanir/) + diff --git a/README.rst b/README.rst deleted file mode 100644 index 51f1c087..00000000 --- a/README.rst +++ /dev/null @@ -1,114 +0,0 @@ -Introduction -============ - -What is TD-SCHA? ----------------- - -TD-SCHA is a theory to simulate quantum nuclear motion in materials with strong anharmonicity. -TD-SCHA stands for Time-Dependent Self-Consistent Harmonic Approximation, and it is the -dynamical extension of the SCHA theory, that can describe equilibrium properties of materials accounting for -both quantum and dynamical nuclear fluctuations. -The tdscha python library allows to perform dynamical linear response calculation on top of the equilibrium results (computed with the python-sscha package). - - -Why would I need tdscha? ------------------------- - -**A Tool for Advanced Material Simulations** -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -*Enhanced Simulation Capabilities* - TD-SCHA is an essential tool for researchers and professionals in material science, particularly for simulating transport or thermal properties of materials, phase diagrams, and phonon-related properties. - -*Integration with python-sscha* - Seamless integration with python-sscha allows for the inclusion of both thermal and quantum phonon fluctuations in *ab initio* simulations. - -**Leveraging the SSCHA Method** -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -*Quantum and Thermal Fluctuations* - The Stochastic Self-Consistent Harmonic Approximation (SSCHA) is a full-quantum method optimizing the nuclear wave-function or density matrix to minimize free energy, crucial for simulating highly anharmonic systems. - -*Efficiency and Cost-Effectiveness* - Despite its full quantum and thermal nature, the computational cost is comparable to classical molecular dynamics, enhanced by the algorithm's ability to exploit crystal symmetries. - -**User-Friendly and Versatile** -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -*Python Library and Stand-alone Software* - Available both as a Python library and stand-alone software, with input scripts sharing syntax with Quantum ESPRESSO. - -*Broad Compatibility* - Can couple with any *ab initio* engine and interacts through the Atomic Simulation Environment (ASE) with an interface for automatic job submission on remote clusters. - -**Getting Started** -^^^^^^^^^^^^^^^^^^ - -*Easy to Use* - User-friendly with short, readable input files and comprehensive tutorials. -*Download and Explore* - Download and install python-sscha, and start exploring the tutorials to enhance your material simulation projects. - - -How to install -============== - -You need to have installed python-sscha and CellConstructor to work with tdscha. -Please, read the installation guide on those package before proceeding further. -You may find all instructions on the `official website `_. - - -To install from PiPy, simply type - -.. code :: bash - - pip install tdscha - -You can alternatively clone the repository from github and install the package with - -.. code :: bash - - pip install . - -To submit calculation in parallel, you need to have ``mpi4py`` and ``julia`` installed, or compile from source the MPI C version of the code. -This can be achieved **on a fresh installation** with: - -.. code:: bash - - MPICC=mpicc python setup.py install - -If you have not a fresh installation, remove the build directory before running the previous command. -With julia enabled, only mpi4py needs to be installed and properly configured to run in parallel. - - -Install with Intel FORTRAN compiler ------------------------------------ - -The setup.py script works automatically with the GNU FORTRAN compiler. However, due to some differences in linking lapack, -to use the intel compiler you need to edit a bit the setup.py script. - -In this case, you need to delete the lapack linking from the -setup.py and include the -mkl as linker option. -Note that you must force to use the same liker compiler as the one used for the compilation. - -Install with a specific compiler path -------------------------------------- - -This can be achieved by specifying the environment variables on which setup.py relies: - -1. CC (C compiler) -2. FC (Fortran compiler) -3. LDSHARED (linking) - -If we want to use a custom compiler in /path/to/fcompiler we may run the setup as: - -.. code-block:: console - - FC=/path/to/fcompiler LDSHARED=/path/to/fcompiler python setup.py install - - - -Quick start -=========== - -Go to the `tutorials `_ diff --git a/setup.py b/setup_old.py similarity index 100% rename from setup.py rename to setup_old.py diff --git a/tests/test_effective_charges/test_effective_charges_deriv.py b/tests/test_effective_charges/test_effective_charges_deriv.py index 1c78e8ef..59efe676 100644 --- a/tests/test_effective_charges/test_effective_charges_deriv.py +++ b/tests/test_effective_charges/test_effective_charges_deriv.py @@ -11,6 +11,8 @@ import matplotlib.pyplot as plt import tdscha, tdscha.Perturbations + +@pytest.mark.skip(reason="Old test") def test_effective_charges_derivative(verbose = False): total_path = os.path.dirname(os.path.abspath(__file__)) os.chdir(total_path) @@ -105,6 +107,7 @@ def get_effective_charges(structs, ncell = 1, uc = 2.5): return eff_charges +@pytest.mark.skip() def test_eff_charges_with_calc(plot = False): total_path = os.path.dirname(os.path.abspath(__file__)) os.chdir(total_path) diff --git a/tests/test_julia/julia/LANCZOS_STEP10.npz b/tests/test_julia/julia/LANCZOS_STEP10.npz deleted file mode 100644 index 3cc6b5ce..00000000 Binary files a/tests/test_julia/julia/LANCZOS_STEP10.npz and /dev/null differ diff --git a/tests/test_julia/julia/LANCZOS_STEP5.npz b/tests/test_julia/julia/LANCZOS_STEP5.npz deleted file mode 100644 index b06f8fb8..00000000 Binary files a/tests/test_julia/julia/LANCZOS_STEP5.npz and /dev/null differ diff --git a/tests/test_julia/test_c_code_lanczos/mode10.X.dat b/tests/test_julia/test_c_code_lanczos/mode10.X.dat deleted file mode 100644 index 4416c553..00000000 --- a/tests/test_julia/test_c_code_lanczos/mode10.X.dat +++ /dev/null @@ -1,10 +0,0 @@ -1.044552581121267707e+02 1.340445202604001054e+02 8.796984415037108818e+00 -1.722489601498870968e+02 2.754999189994669351e+01 3.133335148943327653e+00 3.504931455393460737e-01 1.953706897657456754e+00 -7.121096969145644096e+01 3.382318337238087480e+01 -3.868581619473509647e+01 1.341256598473142070e+01 -7.884486571587063786e+00 -7.619050008942637930e+01 -5.143794426346243398e+01 5.799477167487259521e+01 8.584210710906178576e+01 -1.088903553186975017e+02 -4.184346325412195711e+01 7.194409268919298484e+01 -9.779598499300780645e+01 8.943247238074093275e+00 -3.530525741683607066e+01 -7.597569124238552263e+01 -6.676616024673930383e+01 1.961651267581650160e+01 -6.107794334417469173e+01 1.805074208952919257e-01 8.992560377312585729e+01 2.528758170066947741e+01 -1.311339044949140664e+00 4.605743870819446784e+01 -1.123736932701264948e+02 -2.367812737356896235e+00 6.942939240809144152e+00 3.868120754766350444e+01 6.500759696857330994e+01 2.859043100903789991e+00 -8.733452849528193340e+00 -7.468799716578459424e+00 1.193768964497992613e+01 6.762993811562562740e+00 6.144635130469561801e+01 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the C code compiled") def test_lanczos(): total_path = os.path.dirname(os.path.abspath(__file__)) os.chdir(total_path) diff --git a/tests/test_julia/wigner_nowigner_julia/lanczos_nowigner_STEP10.npz b/tests/test_julia/wigner_nowigner_julia/lanczos_nowigner_STEP10.npz deleted file mode 100644 index 3cc6b5ce..00000000 Binary files a/tests/test_julia/wigner_nowigner_julia/lanczos_nowigner_STEP10.npz and /dev/null differ diff --git a/tests/test_julia/wigner_nowigner_julia/lanczos_nowigner_STEP5.npz b/tests/test_julia/wigner_nowigner_julia/lanczos_nowigner_STEP5.npz deleted file mode 100644 index b06f8fb8..00000000 Binary files a/tests/test_julia/wigner_nowigner_julia/lanczos_nowigner_STEP5.npz and /dev/null differ diff --git a/tests/test_julia/wigner_nowigner_julia/lanczos_wigner_STEP10.npz b/tests/test_julia/wigner_nowigner_julia/lanczos_wigner_STEP10.npz index 9ce17947..c008c7df 100644 Binary files a/tests/test_julia/wigner_nowigner_julia/lanczos_wigner_STEP10.npz and b/tests/test_julia/wigner_nowigner_julia/lanczos_wigner_STEP10.npz differ diff --git a/tests/test_julia/wigner_nowigner_julia/lanczos_wigner_STEP5.npz b/tests/test_julia/wigner_nowigner_julia/lanczos_wigner_STEP5.npz index 306e67df..9ccb59bc 100644 Binary files a/tests/test_julia/wigner_nowigner_julia/lanczos_wigner_STEP5.npz and b/tests/test_julia/wigner_nowigner_julia/lanczos_wigner_STEP5.npz differ diff --git a/tests/test_julia/wigner_nowigner_julia/lanczos_wigner_julia_STEP10.npz b/tests/test_julia/wigner_nowigner_julia/lanczos_wigner_julia_STEP10.npz index 9ce17947..c008c7df 100644 Binary files a/tests/test_julia/wigner_nowigner_julia/lanczos_wigner_julia_STEP10.npz and b/tests/test_julia/wigner_nowigner_julia/lanczos_wigner_julia_STEP10.npz differ diff --git a/tests/test_julia/wigner_nowigner_julia/lanczos_wigner_julia_STEP5.npz b/tests/test_julia/wigner_nowigner_julia/lanczos_wigner_julia_STEP5.npz index 306e67df..9ccb59bc 100644 Binary files a/tests/test_julia/wigner_nowigner_julia/lanczos_wigner_julia_STEP5.npz and b/tests/test_julia/wigner_nowigner_julia/lanczos_wigner_julia_STEP5.npz differ diff --git a/tests/test_lanczos_fast/julia/LANCZOS_STEP10.npz b/tests/test_lanczos_fast/julia/LANCZOS_STEP10.npz deleted file mode 100644 index 3cc6b5ce..00000000 Binary files a/tests/test_lanczos_fast/julia/LANCZOS_STEP10.npz and /dev/null differ diff --git a/tests/test_lanczos_fast/julia/LANCZOS_STEP5.npz b/tests/test_lanczos_fast/julia/LANCZOS_STEP5.npz deleted file mode 100644 index b06f8fb8..00000000 Binary files a/tests/test_lanczos_fast/julia/LANCZOS_STEP5.npz and /dev/null differ diff --git a/tests/test_lanczos_fast/normal/LANCZOS_STEP10.npz b/tests/test_lanczos_fast/normal/LANCZOS_STEP10.npz deleted file mode 100644 index 3cc6b5ce..00000000 Binary files a/tests/test_lanczos_fast/normal/LANCZOS_STEP10.npz and /dev/null differ diff --git a/tests/test_lanczos_fast/normal/LANCZOS_STEP5.npz b/tests/test_lanczos_fast/normal/LANCZOS_STEP5.npz deleted file mode 100644 index b06f8fb8..00000000 Binary files a/tests/test_lanczos_fast/normal/LANCZOS_STEP5.npz and /dev/null differ diff --git a/tests/test_lanczos_fast/test_c_code_lanczos/mode10.X.dat b/tests/test_lanczos_fast/test_c_code_lanczos/mode10.X.dat deleted file mode 100644 index 4416c553..00000000 --- a/tests/test_lanczos_fast/test_c_code_lanczos/mode10.X.dat +++ /dev/null @@ -1,10 +0,0 @@ -1.044552581121267707e+02 1.340445202604001054e+02 8.796984415037108818e+00 -1.722489601498870968e+02 2.754999189994669351e+01 3.133335148943327653e+00 3.504931455393460737e-01 1.953706897657456754e+00 -7.121096969145644096e+01 3.382318337238087480e+01 -3.868581619473509647e+01 1.341256598473142070e+01 -7.884486571587063786e+00 -7.619050008942637930e+01 -5.143794426346243398e+01 5.799477167487259521e+01 8.584210710906178576e+01 -1.088903553186975017e+02 -4.184346325412195711e+01 7.194409268919298484e+01 -9.779598499300780645e+01 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