mirror of https://github.com/abinit/abipy.git
Fix documentation
This commit is contained in:
Matteo Giantomassi
parent
8252378f44
commit
000c21e466
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@ -37,8 +37,8 @@ jobs:
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conda create -n abipy python=${{ matrix.config.python }} --yes
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conda activate abipy
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conda install abinit -c conda-forge --yes
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abinit --version
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abinit --build
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mpirun -n 1 abinit --version
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mpirun -n 1 abinit --build
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pip install . # --editable
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mkdir -p $HOME/.abinit/abipy/
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cp abipy/data/managers/travis_manager.yml $HOME/.abinit/abipy/manager.yml
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@ -46,20 +46,20 @@ jobs:
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- name: Build docs with Sphinx
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run: |
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cd docs
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pip install -r requirements.txt
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make -j
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cd docs
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source install.sh
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make
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- name: Upload artifact
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uses: actions/upload-pages-artifact@v2
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deploy:
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environment:
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name: github-pages
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url: ${{ steps.deployment.outputs.page_url }}
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runs-on: ubuntu-latest
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needs: build
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steps:
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- name: Deploy to GitHub Pages
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id: deployment
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uses: actions/deploy-pages@v2
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#deploy:
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# environment:
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# name: github-pages
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# url: ${{ steps.deployment.outputs.page_url }}
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# runs-on: ubuntu-latest
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# needs: build
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# steps:
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# - name: Deploy to GitHub Pages
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# id: deployment
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# uses: actions/deploy-pages@v2
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@ -967,7 +967,7 @@ Expecting callable or attribute name or key in abifile.params""" % (type(hue), s
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Accepts callable or string.
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If string, it's assumed that the abifile has an attribute with the same name and getattr is invoked.
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If callable, the output of hue(abifile) is used.
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abs_conv: If not None, plot f(x) and |f(x) - f(x_inf)| in log scale.
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abs_conv: If not None, plot f(x) and abs(f(x) - f(x_inf)) in log scale.
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ax: |matplotlib-Axes| or None if a new figure should be created.
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fontsize: legend and label fontsize.
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kwargs: keyword arguments passed to matplotlib plot method.
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@ -1044,7 +1044,7 @@ Expecting callable or attribute name or key in abifile.params""" % (type(hue), s
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If string, it's assumed that the abifile has an attribute with the same name and getattr is invoked.
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Dot notation is also supported e.g. hue="structure.formula" --> abifile.structure.formula
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If callable, the output of hue(abifile) is used.
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abs_conv: If not None, plot f(x) and |f(x) - f(x_inf)| in log scale.
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abs_conv: If not None, plot f(x) and abs(f(x) - f(x_inf)) in log scale.
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Since we are plotting multiple quantities, abs_conv is a dict mapping the name of the item to
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to the convergence.
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fontsize: legend and label fontsize.
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@ -540,7 +540,7 @@ class Function1D:
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Helper function to plot the function with plotly.
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Args:
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fig: |plotly.graph_objects.Figure|.
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fig: plotly.graph_objects.Figure.
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rcd: PlotlyRowColDesc object used when fig is not None to specify the (row, col) of the subplot in the grid.
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exchange_xy: True to exchange the x and y in the plot.
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xfactor, yfactor: xvalues and yvalues are multiplied by this factor before plotting.
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@ -594,7 +594,7 @@ class Function1D:
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rcd: PlotlyRowColDesc object used when fig is not None to specify the (row, col)
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of the subplot in the grid.
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Returns: |plotly-Figure|.
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Returns: plotly-Figure
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"""
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fig, _ = get_fig_plotly(fig=fig)
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rcd = PlotlyRowColDesc.from_object(rcd)
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@ -1617,7 +1617,7 @@ class Structure(pmg_Structure, NotebookWriter):
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pmg_path (bool): True if the default path used in pymatgen should be show.
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with_labels (bool): True to plot k-point labels.
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Returns: |plotly.graph_objects.Figure|
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Returns: plotly.graph_objects.Figure
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"""
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from abipy.tools.plotting import plotly_brillouin_zone_from_kpath, plotly_brillouin_zone
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labels = None if not with_labels else self.hsym_kpath.kpath["kpoints"]
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@ -2033,8 +2033,8 @@ class Structure(pmg_Structure, NotebookWriter):
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b. A sequence of three scaling factors. e.g., [2, 1, 1]
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specifies that the supercell should have dimensions 2a x b x c.
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c. A number, which simply scales all lattice vectors by the same factor.
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replaced atom : Symbol of the atom to be replaced (ex: 'Sr')
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dopant_atom : Symbol of the dopant_atom (ex: 'Eu')
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replaced atom: Symbol of the atom to be replaced (ex: 'Sr')
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dopant_atom: Symbol of the dopant_atom (ex: 'Eu')
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"""
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### list of positions of non-equivalent sites for the replaced atom. ###
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irred = self.spget_equivalent_atoms().eqmap # mapping from inequivalent sites to atoms sites
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@ -2601,12 +2601,10 @@ class DielectricTensorGenerator(Has_Structure):
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num: number of values of the frequencies between w_min and w_max.
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component: determine which components of the tensor will be displayed. Can be a list/tuple of two
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elements, indicating the indices [i, j] of the desired component or a string among::
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* 'diag_av' to plot the average of the components on the diagonal
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* 'diag' to plot the elements on diagonal
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* 'all' to plot all the components in the upper triangle.
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* 'offdiag' to plot the off-diagonal components in the upper triangle.
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reim: a string with "re" will plot the real part, with "im" selects the imaginary part.
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units: string specifying the units used for phonon frequencies. Possible values in
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("eV", "meV", "Ha", "cm-1", "Thz"). Case-insensitive.
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@ -4386,7 +4386,7 @@ class PhononBandsPlotter(NotebookWriter):
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width_ratios: Ratio between the width of the phonon bands plots and the DOS plots.
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Used if plotter has DOSes.
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fontsize: fontsize for titles and legend.
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linestyle_dict: Dictionary mapping labels to linestyle options passed to |plotly.graph_objects.scatter|.
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linestyle_dict: Dictionary mapping labels to linestyle options passed to plotly.graph_objects.scatter.
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Returns: |plotly.graph_objects.Figure|
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"""
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@ -3088,11 +3088,10 @@ class ElectronBands(Has_Structure):
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Returns:
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.. example::
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example::
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r = ebands.get_ifermi_fs()
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r.fs_plotter.get_plot(plot_type="plotly").show()
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"""
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r = self.get_ifermi_dense_bs(interpolation_factor, with_velocities)
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@ -666,10 +666,9 @@ class PspsReader(ETSF_Reader):
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def read_tcorespl(self) -> tuple[np.ndarray, np.ndarray]:
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"""
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Returns:
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qmesh: Linear q-mesh in q-space
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tcorespl: numpy array of shape [ntypat, 2, mqgrid_vl]
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with the pseudo core density in reciprocal space on a regular grid.
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Only if pseudo has_tcore
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qmesh: Linear q-mesh in q-space.
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tcorespl: array of shape [ntypat, 2, mqgrid_vl] with the pseudo core density in reciprocal space on a regular grid.
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Only if pseudo has_tcore
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"""
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return self.read_value("qgrid_vl"), self.read_value("nc_tcorespl")
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@ -677,8 +676,7 @@ class PspsReader(ETSF_Reader):
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"""
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Returns:
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qmesh: Linear q-mesh in G-space
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vlspl: numpy array of shape [ntypat, two, mqgrid_vl]
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with the local part of each type of psp in q-space
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vlspl: numpy array of shape [ntypat, two, mqgrid_vl] with the local part of each type of psp in q-space
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"""
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return self.read_value("qgrid_vl"), self.read_value("vlspl")
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@ -278,9 +278,9 @@ def oncv_gui(options):
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return pn.serve(build, **serve_kwargs)
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def main():
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def str_examples():
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def get_epilog() -> str:
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return """\
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Usage example:
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@ -295,11 +295,8 @@ Usage example:
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oncv.py notebook H.out ==> Generate jupyter notebook to plot oncvpsp results.
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"""
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def show_examples_and_exit(err_msg=None, error_code=1):
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"""Display the usage of the script."""
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sys.stderr.write(str_examples())
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if err_msg: sys.stderr.write("Fatal Error\n" + err_msg + "\n")
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sys.exit(error_code)
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def get_parser(with_epilog=False):
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def get_copts_parser(multi=False):
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# Parent parser implementing common options.
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@ -324,7 +321,7 @@ Usage example:
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cli.add_expose_options_to_parser(plot_parser)
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# Build the main parser.
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parser = argparse.ArgumentParser(epilog=str_examples(), formatter_class=argparse.RawDescriptionHelpFormatter)
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parser = argparse.ArgumentParser(epilog=get_epilog(), formatter_class=argparse.RawDescriptionHelpFormatter)
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from abipy.core.release import __version__
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parser.add_argument('-V', '--version', action='version', version=__version__)
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@ -379,6 +376,19 @@ Usage example:
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# help="List of cutoff radii for vloc in Bohr.")
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#cli.add_expose_options_to_parser(p_hints)
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return parser
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def main():
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def show_examples_and_exit(err_msg=None, error_code=1):
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"""Display the usage of the script."""
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sys.stderr.write(get_epilog())
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if err_msg: sys.stderr.write("Fatal Error\n" + err_msg + "\n")
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sys.exit(error_code)
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parser = get_parser(with_epilog=True)
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# Parse command line.
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try:
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options = parser.parse_args()
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@ -396,5 +406,6 @@ Usage example:
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# Dispatch
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return globals()["oncv_" + options.command](options)
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if __name__ == "__main__":
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sys.exit(main())
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@ -1929,46 +1929,44 @@ def add_plotly_fig_kwargs(func: Callable) -> Callable:
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return fig
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# Add docstring to the decorated method.
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s = (
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"\n\n"
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+ """\
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Keyword arguments controlling the display of the figure:
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================ ====================================================================
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kwargs Meaning
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================ ====================================================================
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title Title of the plot (Default: None).
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show True to show the figure (default: True).
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hovermode True to show the hover info (default: False)
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savefig "abc.png" , "abc.jpeg" or "abc.webp" to save the figure to a file.
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write_json Write plotly figure to `write_json` JSON file.
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Inside jupyter-lab, one can right-click the `write_json` file from
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the file menu and open with "Plotly Editor".
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Make some changes to the figure, then use the file menu to save
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the customized plotly plot.
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Requires `jupyter labextension install jupyterlab-chart-editor`.
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See https://github.com/plotly/jupyterlab-chart-editor
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renderer (str or None (default None)) –
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A string containing the names of one or more registered renderers
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(separated by ‘+’ characters) or None. If None, then the default
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renderers specified in plotly.io.renderers.default are used.
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See https://plotly.com/python-api-reference/generated/plotly.graph_objects.Figure.html
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config (dict) A dict of parameters to configure the figure. The defaults are set in plotly.js.
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chart_studio True to push figure to chart_studio server. Requires authenticatios.
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Default: False.
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template Plotly template. See https://plotly.com/python/templates/
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["plotly", "plotly_white", "plotly_dark", "ggplot2",
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"seaborn", "simple_white", "none"]
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Default is None that is the default template is used.
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================ ====================================================================
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"""
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)
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doc_str = """\n\n
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Keyword arguments controlling the display of the figure:
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================ ====================================================================
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kwargs Meaning
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================ ====================================================================
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title Title of the plot (Default: None).
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show True to show the figure (default: True).
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hovermode True to show the hover info (default: False)
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savefig "abc.png" , "abc.jpeg" or "abc.webp" to save the figure to a file.
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write_json Write plotly figure to `write_json` JSON file.
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Inside jupyter-lab, one can right-click the `write_json` file from
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the file menu and open with "Plotly Editor".
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Make some changes to the figure, then use the file menu to save
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the customized plotly plot.
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Requires `jupyter labextension install jupyterlab-chart-editor`.
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See https://github.com/plotly/jupyterlab-chart-editor
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renderer (str or None (default None)) –
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A string containing the names of one or more registered renderers
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(separated by ‘+’ characters) or None. If None, then the default
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renderers specified in plotly.io.renderers.default are used.
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See https://plotly.com/python-api-reference/generated/plotly.graph_objects.Figure.html
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config (dict) A dict of parameters to configure the figure. The defaults are set in plotly.js.
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chart_studio True to push figure to chart_studio server. Requires authenticatios.
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Default: False.
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template Plotly template. See https://plotly.com/python/templates/
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["plotly", "plotly_white", "plotly_dark", "ggplot2",
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"seaborn", "simple_white", "none"]
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Default is None that is the default template is used.
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================ ====================================================================
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"""
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if wrapper.__doc__ is not None:
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# Add s at the end of the docstring.
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wrapper.__doc__ += "\n" + s
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wrapper.__doc__ += f"\n{doc_str}"
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else:
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# Use s
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wrapper.__doc__ = s
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wrapper.__doc__ = doc_str
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return wrapper
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@ -2,9 +2,10 @@
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#
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# You can set these variables from the command line.
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SPHINXOPTS = -j6
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#SPHINXOPTS =
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SPHINXBUILD = sphinx-build
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#SPHINXOPTS = -j6
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SPHINXOPTS =
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#SPHINXBUILD = sphinx-build
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SPHINXBUILD = sphinx-build -v
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PAPER =
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BUILDDIR = _build
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@ -49,6 +50,7 @@ clean:
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html:
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./generate_rst_files.py
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rm -rf ../abipy/examples/flows/flow_*
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export READTHEDOCS=1
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$(SPHINXBUILD) -b html $(ALLSPHINXOPTS) $(BUILDDIR)/html
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@echo
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@echo "Build finished. The HTML pages are in $(BUILDDIR)/html."
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@ -1,11 +1,11 @@
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embedding Package
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============
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=================
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.. contents::
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:backlinks: top
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:mod:`embedding` Package
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----------------------
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------------------------
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.. automodule:: abipy.embedding
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:members:
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@ -13,7 +13,7 @@ embedding Package
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:show-inheritance:
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:mod:`embedding_ifc` Module
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----------------------
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---------------------------
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.. automodule:: abipy.embedding.embedding_ifc
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:members:
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|
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@ -5,7 +5,7 @@ lumi Package
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:backlinks: top
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:mod:`lumi` Package
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----------------------
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-------------------
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.. automodule:: abipy.lumi
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:members:
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|
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@ -5,7 +5,7 @@ ppcodes Package
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:backlinks: top
|
||||
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:mod:`ppcodes` Package
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-------------------
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||||
----------------------
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||||
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||||
.. automodule:: abipy.ppcodes
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:members:
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||||
|
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126
docs/conf.py
126
docs/conf.py
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@ -9,7 +9,6 @@ import sys
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import os
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import shutil
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# Remove matplotlib agg warnings from generated doc when using plt.show
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import warnings
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@ -53,15 +52,21 @@ extensions = [
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'sphinx.ext.napoleon', # For Google Python Style Guide
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'sphinx.ext.inheritance_diagram',
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'sphinxcontrib.programoutput',
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'sphinx_gallery.gen_gallery',
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"sphinxarg.ext", # CLI doc
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'sphinxcontrib.bibtex',
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"jupyter_sphinx",
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#'nbsphinx',
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#"releases",
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#'sphinx.ext.coverage',
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#'sphinx_gallery.gen_gallery',
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]
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# Activate build of sphinx-gallery.
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with_gallery = True
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if with_gallery:
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extensions.append('sphinx_gallery.gen_gallery')
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# Add any Sphinx extension module names here, as strings. They can
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# be extensions coming with Sphinx (named 'sphinx.ext.*') or your custom ones.
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import matplotlib
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@ -92,7 +97,6 @@ mpl = matplotlib
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mpl.use("Agg")
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mpl.rcParams['figure.dpi'] = 300
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#def reset_mpl(gallery_conf, fname):
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# """reset matplotlib to always use the seaborn style."""
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# # https://542-25860190-gh.circle-artifacts.com/0/rtd_html/advanced_configuration.html#resetting-modules
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@ -131,66 +135,68 @@ pio.renderers.default = 'sphinx_gallery'
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from abipy.tools.plotting import set_plotly_default_show
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set_plotly_default_show(False)
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from sphinx_gallery.sorting import ExampleTitleSortKey
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if with_gallery:
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print("Will build sphinx-gallery")
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from sphinx_gallery.sorting import ExampleTitleSortKey
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|
||||
sphinx_gallery_conf = {
|
||||
'only_warn_on_example_error': True,
|
||||
#'abort_on_example_error': True,
|
||||
'log_level': {'backreference_missing': 'warning'},
|
||||
#
|
||||
# path to your examples scripts
|
||||
'examples_dirs': [
|
||||
"../abipy/examples/plot",
|
||||
"../abipy/examples/flows",
|
||||
],
|
||||
# path where to save gallery generated examples
|
||||
'gallery_dirs': [
|
||||
"gallery",
|
||||
"flow_gallery",
|
||||
],
|
||||
'filename_pattern': "(/plot*|/run_*)",
|
||||
'default_thumb_file': '_static/abipy_logo.png',
|
||||
'within_subsection_order': ExampleTitleSortKey,
|
||||
'backreferences_dir': None,
|
||||
#'reset_modules': (reset_mpl,),
|
||||
'reference_url': {
|
||||
'abipy': None, # The module you locally document uses None
|
||||
'numpy': 'https://docs.scipy.org/doc/numpy/',
|
||||
'matplotlib': 'https://matplotlib.org',
|
||||
'pandas': "http://pandas.pydata.org/pandas-docs/stable/",
|
||||
"pymatgen": "https://pymatgen.org/",
|
||||
},
|
||||
#'image_scrapers': ('matplotlib',),
|
||||
#'image_scrapers': ('matplotlib', PNGScraper()),
|
||||
#'image_scrapers': ('matplotlib', plotly),
|
||||
sphinx_gallery_conf = {
|
||||
#'only_warn_on_example_error': True,
|
||||
'abort_on_example_error': True,
|
||||
'log_level': {'backreference_missing': 'warning'},
|
||||
#
|
||||
# path to your examples scripts
|
||||
'examples_dirs': [
|
||||
"../abipy/examples/plot",
|
||||
"../abipy/examples/flows",
|
||||
],
|
||||
# path where to save gallery generated examples
|
||||
'gallery_dirs': [
|
||||
"gallery",
|
||||
"flow_gallery",
|
||||
],
|
||||
'filename_pattern': "(/plot*|/run_*)",
|
||||
'default_thumb_file': '_static/abipy_logo.png',
|
||||
'within_subsection_order': ExampleTitleSortKey,
|
||||
'backreferences_dir': None,
|
||||
#'reset_modules': (reset_mpl,),
|
||||
'reference_url': {
|
||||
'abipy': None, # The module you locally document uses None
|
||||
'numpy': 'https://docs.scipy.org/doc/numpy/',
|
||||
'matplotlib': 'https://matplotlib.org',
|
||||
'pandas': "http://pandas.pydata.org/pandas-docs/stable/",
|
||||
"pymatgen": "https://pymatgen.org/",
|
||||
},
|
||||
#'image_scrapers': ('matplotlib',),
|
||||
#'image_scrapers': ('matplotlib', PNGScraper()),
|
||||
#'image_scrapers': ('matplotlib', plotly),
|
||||
|
||||
# capture raw HTML or, if not present, __repr__ of last expression in each code block
|
||||
'capture_repr': (),
|
||||
#'capture_repr': ('_repr_html_', '__repr__'),
|
||||
#
|
||||
# https://sphinx-gallery.github.io/stable/configuration.html#binder-links
|
||||
# capture raw HTML or, if not present, __repr__ of last expression in each code block
|
||||
'capture_repr': (),
|
||||
#'capture_repr': ('_repr_html_', '__repr__'),
|
||||
#
|
||||
# https://sphinx-gallery.github.io/stable/configuration.html#binder-links
|
||||
|
||||
'binder': {
|
||||
# Required keys
|
||||
'org': 'abinit',
|
||||
'repo': 'abipy',
|
||||
# Can be any branch, tag, or commit hash. Use a branch that hosts your docs.
|
||||
'branch': 'gh-pages',
|
||||
#'ref': 'gh-pages',
|
||||
# Any URL of a binderhub deployment. Must be full URL (e.g. https://mybinder.org).
|
||||
'binderhub_url': 'https://mybinder.org',
|
||||
# A list of paths (relative to conf.py) to dependency files that Binder uses to infer
|
||||
# the environment needed to run your examples
|
||||
'dependencies': ["../binder/environment.yml", "../binder/postBuild"],
|
||||
# Optional keys
|
||||
# A prefix to prepend to any filepaths in Binder links.
|
||||
#'filepath_prefix': '<prefix>'
|
||||
# Jupyter notebooks for Binder will be copied to this directory (relative to built documentation root).
|
||||
#'notebooks_dir': '<notebooks-directory-name>'
|
||||
# Whether Binder links should start Jupyter Lab instead of the Jupyter Notebook interface.
|
||||
#'use_jupyter_lab': False,
|
||||
},
|
||||
}
|
||||
#'binder': {
|
||||
# # Required keys
|
||||
# 'org': 'abinit',
|
||||
# 'repo': 'abipy',
|
||||
# # Can be any branch, tag, or commit hash. Use a branch that hosts your docs.
|
||||
# 'branch': 'gh-pages',
|
||||
# #'ref': 'gh-pages',
|
||||
# # Any URL of a binderhub deployment. Must be full URL (e.g. https://mybinder.org).
|
||||
# 'binderhub_url': 'https://mybinder.org',
|
||||
# # A list of paths (relative to conf.py) to dependency files that Binder uses to infer
|
||||
# # the environment needed to run your examples
|
||||
# 'dependencies': ["../binder/environment.yml", "../binder/postBuild"],
|
||||
# # Optional keys
|
||||
# # A prefix to prepend to any filepaths in Binder links.
|
||||
# #'filepath_prefix': '<prefix>'
|
||||
# # Jupyter notebooks for Binder will be copied to this directory (relative to built documentation root).
|
||||
# #'notebooks_dir': '<notebooks-directory-name>'
|
||||
# # Whether Binder links should start Jupyter Lab instead of the Jupyter Notebook interface.
|
||||
# #'use_jupyter_lab': False,
|
||||
# },
|
||||
}
|
||||
|
||||
# Generate the API documentation when building
|
||||
autosummary_generate = True
|
||||
|
|
|
|||
|
|
@ -8,9 +8,9 @@
|
|||
* - Package
|
||||
- |pypi-version| |download-with-anaconda| |supported-versions|
|
||||
* - Continuous Integration
|
||||
- |travis-status| |coverage-status|
|
||||
- |travis-status| |coverage-status|
|
||||
* - Documentation
|
||||
- |docs-github| |launch-nbviewer| |launch-binder|
|
||||
- |docs-github| |launch-nbviewer| |launch-binder|
|
||||
|
||||
|
||||
Getting Started
|
||||
|
|
@ -31,8 +31,8 @@ Post-processing
|
|||
:maxdepth: 1
|
||||
|
||||
scripts/index
|
||||
graphical_interface
|
||||
gallery/index
|
||||
graphical_interface
|
||||
postprocessing_howto
|
||||
|
||||
Workflows
|
||||
|
|
@ -59,9 +59,9 @@ API
|
|||
Indices and tables
|
||||
==================
|
||||
|
||||
:ref:`genindex`
|
||||
:ref:`modindex`
|
||||
:ref:`search`
|
||||
:ref:`genindex`
|
||||
:ref:`modindex`
|
||||
:ref:`search`
|
||||
|
||||
License
|
||||
=======
|
||||
|
|
|
|||
|
|
@ -0,0 +1,5 @@
|
|||
#!/bin/bash
|
||||
set -ev # exit on first error, print each command
|
||||
|
||||
pip install -r requirements.txt
|
||||
conda install graphvix -c conda-forge --yes
|
||||
|
|
@ -71,6 +71,8 @@
|
|||
.. _abiview.py: https://abinit.github.io/abipy/scripts/abiview.html
|
||||
.. _abicomp.py: https://abinit.github.io/abipy/scripts/abicomp.html
|
||||
.. _abicheck.py: https://abinit.github.io/abipy/scripts/abicheck.html
|
||||
.. _abips.py: https://abinit.github.io/abipy/scripts/abips.html
|
||||
.. _oncv.py: https://abinit.github.io/abipy/scripts/oncv.html
|
||||
|
||||
.. Links to jupyter notebooks associated to AbiPy files:
|
||||
.. _AbipyStructure: https://nbviewer.jupyter.org/github/abinit/abitutorials/blob/master/abitutorials/structure.ipynb
|
||||
|
|
|
|||
|
|
@ -0,0 +1,11 @@
|
|||
.. _abips.py:
|
||||
|
||||
^^^^^^^^^^^^
|
||||
``abips.py``
|
||||
^^^^^^^^^^^^
|
||||
|
||||
Script to download and install pseudopotential tables from the web.
|
||||
|
||||
.. argparse::
|
||||
:ref: abipy.scripts.abips.get_parser
|
||||
:prog: abips.py
|
||||
|
|
@ -38,3 +38,5 @@ and use ``abirun.py`` to launch Abinit calculations.
|
|||
abidoc.rst
|
||||
abicheck.rst
|
||||
abirun.rst
|
||||
abips.rst
|
||||
oncv.rst
|
||||
|
|
|
|||
|
|
@ -0,0 +1,11 @@
|
|||
.. _oncv.py:
|
||||
|
||||
^^^^^^^^^^^
|
||||
``oncv.py``
|
||||
^^^^^^^^^^^
|
||||
|
||||
Script to generate/analyze/plot ONCVPSP pseudopotentials.
|
||||
|
||||
.. argparse::
|
||||
:ref: abipy.scripts.oncv.get_parser
|
||||
:prog: abips.py
|
||||
|
|
@ -6,7 +6,7 @@
|
|||
|
||||
Computation times
|
||||
=================
|
||||
**00:00.401** total execution time for 112 files **from all galleries**:
|
||||
**01:32.521** total execution time for 109 files **from all galleries**:
|
||||
|
||||
.. container::
|
||||
|
||||
|
|
@ -32,339 +32,330 @@ Computation times
|
|||
* - Example
|
||||
- Time
|
||||
- Mem (MB)
|
||||
* - :ref:`sphx_glr_gallery_plot_fermisurface.py` (``../abipy/examples/plot/plot_fermisurface.py``)
|
||||
- 00:00.277
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_structure.py` (``../abipy/examples/plot/plot_structure.py``)
|
||||
- 00:00.111
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_eph_from_mp.py` (``../abipy/examples/plot/plot_eph_from_mp.py``)
|
||||
- 00:00.014
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_becs_and_epsilon_vs_kpts.py` (``../abipy/examples/flows/run_becs_and_epsilon_vs_kpts.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_conducwork.py` (``../abipy/examples/flows/run_conducwork.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_effmass_dfpt.py` (``../abipy/examples/flows/run_effmass_dfpt.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_effmass_finitediff.py` (``../abipy/examples/flows/run_effmass_finitediff.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_elastic.py` (``../abipy/examples/flows/run_elastic.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_eos.py` (``../abipy/examples/flows/run_eos.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_eph_al.py` (``../abipy/examples/flows/run_eph_al.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_eph_mob.py` (``../abipy/examples/flows/run_eph_mob.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_eph_pot.py` (``../abipy/examples/flows/run_eph_pot.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_fe_ebands.py` (``../abipy/examples/flows/run_fe_ebands.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_flexoelectric.py` (``../abipy/examples/flows/run_flexoelectric.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_frohlich_zpr.py` (``../abipy/examples/flows/run_frohlich_zpr.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_frohlich_zpr_from_ddb.py` (``../abipy/examples/flows/run_frohlich_zpr_from_ddb.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_from_files.py` (``../abipy/examples/flows/run_from_files.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_gaas_ebands_soc.py` (``../abipy/examples/flows/run_gaas_ebands_soc.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_gkq.py` (``../abipy/examples/flows/run_gkq.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_gruneisen_abinit.py` (``../abipy/examples/flows/run_gruneisen_abinit.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_gs_vs_kpts.py` (``../abipy/examples/flows/run_gs_vs_kpts.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_gwconv_ecuteps.py` (``../abipy/examples/flows/run_gwconv_ecuteps.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_gwr_g0w0.py` (``../abipy/examples/flows/run_gwr_g0w0.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_ht_si_bsemdf.py` (``../abipy/examples/flows/run_ht_si_bsemdf.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_ht_si_ebands.py` (``../abipy/examples/flows/run_ht_si_ebands.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_ht_si_g0w0ppm.py` (``../abipy/examples/flows/run_ht_si_g0w0ppm.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_ldaus.py` (``../abipy/examples/flows/run_ldaus.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_lumi_Eu_doped_SLA.py` (``../abipy/examples/flows/run_lumi_Eu_doped_SLA.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_lumi_NV_center.py` (``../abipy/examples/flows/run_lumi_NV_center.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_mgb2_edoses.py` (``../abipy/examples/flows/run_mgb2_edoses.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_mgb2_phonons_nkpt_tsmear.py` (``../abipy/examples/flows/run_mgb2_phonons_nkpt_tsmear.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_nonlinear.py` (``../abipy/examples/flows/run_nonlinear.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_optic.py` (``../abipy/examples/flows/run_optic.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_phfrozen_ebands.py` (``../abipy/examples/flows/run_phfrozen_ebands.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_phonons.py` (``../abipy/examples/flows/run_phonons.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_phonons_with_quad.py` (``../abipy/examples/flows/run_phonons_with_quad.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_phonons_wkq.py` (``../abipy/examples/flows/run_phonons_wkq.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_phonopy_si.py` (``../abipy/examples/flows/run_phonopy_si.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_raman_bse.py` (``../abipy/examples/flows/run_raman_bse.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_raman_optic.py` (``../abipy/examples/flows/run_raman_optic.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_relax.py` (``../abipy/examples/flows/run_relax.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_relax_and_ebands.py` (``../abipy/examples/flows/run_relax_and_ebands.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_relax_vs_kpts.py` (``../abipy/examples/flows/run_relax_vs_kpts.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_relax_vs_kpts_tsmear.py` (``../abipy/examples/flows/run_relax_vs_kpts_tsmear.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_screening.py` (``../abipy/examples/flows/run_screening.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_si_ebands.py` (``../abipy/examples/flows/run_si_ebands.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_si_g0w0.py` (``../abipy/examples/flows/run_si_g0w0.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_sic_relax.py` (``../abipy/examples/flows/run_sic_relax.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_a2f.py` (``../abipy/examples/plot/plot_a2f.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_bz.py` (``../abipy/examples/plot/plot_bz.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_convergence.py` (``../abipy/examples/plot/plot_convergence.py``)
|
||||
- 00:00.000
|
||||
* - :ref:`sphx_glr_gallery_plot_qha_vs_qmesh.py` (``../abipy/examples/plot/plot_qha_vs_qmesh.py``)
|
||||
- 00:10.314
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_ddb_asr.py` (``../abipy/examples/plot/plot_ddb_asr.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_den.py` (``../abipy/examples/plot/plot_den.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_dfpt_cycle.py` (``../abipy/examples/plot/plot_dfpt_cycle.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_ebands.py` (``../abipy/examples/plot/plot_ebands.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_ebands_boxplot.py` (``../abipy/examples/plot/plot_ebands_boxplot.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_ebands_edos.py` (``../abipy/examples/plot/plot_ebands_edos.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_ebands_grid.py` (``../abipy/examples/plot/plot_ebands_grid.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_ebands_scatter3d.py` (``../abipy/examples/plot/plot_ebands_scatter3d.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_ebands_spin.py` (``../abipy/examples/plot/plot_ebands_spin.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_edos.py` (``../abipy/examples/plot/plot_edos.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_edos_grid.py` (``../abipy/examples/plot/plot_edos_grid.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_edos_vs_broad.py` (``../abipy/examples/plot/plot_edos_vs_broad.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_efatbands.py` (``../abipy/examples/plot/plot_efatbands.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_efatbands_lm.py` (``../abipy/examples/plot/plot_efatbands_lm.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_efatbands_spin.py` (``../abipy/examples/plot/plot_efatbands_spin.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_effmass.py` (``../abipy/examples/plot/plot_effmass.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_ejdos.py` (``../abipy/examples/plot/plot_ejdos.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_fold2bloch.py` (``../abipy/examples/plot/plot_fold2bloch.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_funcs.py` (``../abipy/examples/plot/plot_funcs.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_gruneisen.py` (``../abipy/examples/plot/plot_gruneisen.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_gscycle.py` (``../abipy/examples/plot/plot_gscycle.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_gw_spectral_functions.py` (``../abipy/examples/plot/plot_gw_spectral_functions.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_hist.py` (``../abipy/examples/plot/plot_hist.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_ifcs.py` (``../abipy/examples/plot/plot_ifcs.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_kpath_from_ibz.py` (``../abipy/examples/plot/plot_kpath_from_ibz.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_lobster_cohp.py` (``../abipy/examples/plot/plot_lobster_cohp.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_lobster_files.py` (``../abipy/examples/plot/plot_lobster_files.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_lruj.py` (``../abipy/examples/plot/plot_lruj.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_lumi_1D_Eu_doped.py` (``../abipy/examples/plot/plot_lumi_1D_Eu_doped.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_lumi_1D_nv_center.py` (``../abipy/examples/plot/plot_lumi_1D_nv_center.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_mdf.py` (``../abipy/examples/plot/plot_mdf.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_multiple_hist.py` (``../abipy/examples/plot/plot_multiple_hist.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_multiple_mdf.py` (``../abipy/examples/plot/plot_multiple_mdf.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_optic.py` (``../abipy/examples/plot/plot_optic.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_phbands_and_dos.py` (``../abipy/examples/plot/plot_phbands_and_dos.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_phbands_grid.py` (``../abipy/examples/plot/plot_phbands_grid.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_phbands_nkpt_tsmear.py` (``../abipy/examples/plot/plot_phbands_nkpt_tsmear.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_phdos_grid.py` (``../abipy/examples/plot/plot_phdos_grid.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_phonon_fatbands.py` (``../abipy/examples/plot/plot_phonon_fatbands.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_phonon_pjdos.py` (``../abipy/examples/plot/plot_phonon_pjdos.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_phonons.py` (``../abipy/examples/plot/plot_phonons.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_phonons_infrared.py` (``../abipy/examples/plot/plot_phonons_infrared.py``)
|
||||
- 00:00.000
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_phonons_lo_to.py` (``../abipy/examples/plot/plot_phonons_lo_to.py``)
|
||||
- 00:00.000
|
||||
- 00:04.750
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_phonons_msqd.py` (``../abipy/examples/plot/plot_phonons_msqd.py``)
|
||||
- 00:00.000
|
||||
- 00:04.432
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_phthermo.py` (``../abipy/examples/plot/plot_phthermo.py``)
|
||||
- 00:00.000
|
||||
* - :ref:`sphx_glr_flow_gallery_run_mgb2_phonons_nkpt_tsmear.py` (``../abipy/examples/flows/run_mgb2_phonons_nkpt_tsmear.py``)
|
||||
- 00:03.683
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_potentials.py` (``../abipy/examples/plot/plot_potentials.py``)
|
||||
- 00:00.000
|
||||
* - :ref:`sphx_glr_gallery_plot_lumi_1D_nv_center.py` (``../abipy/examples/plot/plot_lumi_1D_nv_center.py``)
|
||||
- 00:03.131
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_qha.py` (``../abipy/examples/plot/plot_qha.py``)
|
||||
- 00:00.000
|
||||
* - :ref:`sphx_glr_flow_gallery_run_gkq.py` (``../abipy/examples/flows/run_gkq.py``)
|
||||
- 00:02.525
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_qha_vs_qmesh.py` (``../abipy/examples/plot/plot_qha_vs_qmesh.py``)
|
||||
- 00:00.000
|
||||
* - :ref:`sphx_glr_gallery_plot_phbands_nkpt_tsmear.py` (``../abipy/examples/plot/plot_phbands_nkpt_tsmear.py``)
|
||||
- 00:02.431
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_qpbands_with_interpolation.py` (``../abipy/examples/plot/plot_qpbands_with_interpolation.py``)
|
||||
- 00:00.000
|
||||
* - :ref:`sphx_glr_flow_gallery_run_eph_pot.py` (``../abipy/examples/flows/run_eph_pot.py``)
|
||||
- 00:01.970
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_qpbands_with_scissor.py` (``../abipy/examples/plot/plot_qpbands_with_scissor.py``)
|
||||
- 00:00.000
|
||||
* - :ref:`sphx_glr_flow_gallery_run_eph_mob.py` (``../abipy/examples/flows/run_eph_mob.py``)
|
||||
- 00:01.926
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_qpconvergence.py` (``../abipy/examples/plot/plot_qpconvergence.py``)
|
||||
- 00:00.000
|
||||
* - :ref:`sphx_glr_gallery_plot_mdf.py` (``../abipy/examples/plot/plot_mdf.py``)
|
||||
- 00:01.924
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_qps.py` (``../abipy/examples/plot/plot_qps.py``)
|
||||
- 00:00.000
|
||||
* - :ref:`sphx_glr_flow_gallery_run_eph_al.py` (``../abipy/examples/flows/run_eph_al.py``)
|
||||
- 00:01.857
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_scqpgw.py` (``../abipy/examples/plot/plot_scqpgw.py``)
|
||||
- 00:00.000
|
||||
* - :ref:`sphx_glr_flow_gallery_run_phonons_wkq.py` (``../abipy/examples/flows/run_phonons_wkq.py``)
|
||||
- 00:01.827
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_scr.py` (``../abipy/examples/plot/plot_scr.py``)
|
||||
- 00:00.000
|
||||
* - :ref:`sphx_glr_gallery_plot_efatbands_spin.py` (``../abipy/examples/plot/plot_efatbands_spin.py``)
|
||||
- 00:01.774
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_scr_matrix.py` (``../abipy/examples/plot/plot_scr_matrix.py``)
|
||||
- 00:00.000
|
||||
* - :ref:`sphx_glr_flow_gallery_run_phonons.py` (``../abipy/examples/flows/run_phonons.py``)
|
||||
- 00:01.492
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_speed_of_sound.py` (``../abipy/examples/plot/plot_speed_of_sound.py``)
|
||||
- 00:00.000
|
||||
* - :ref:`sphx_glr_gallery_plot_a2f.py` (``../abipy/examples/plot/plot_a2f.py``)
|
||||
- 00:01.457
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_efatbands.py` (``../abipy/examples/plot/plot_efatbands.py``)
|
||||
- 00:01.363
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_lumi_Eu_doped_SLA.py` (``../abipy/examples/flows/run_lumi_Eu_doped_SLA.py``)
|
||||
- 00:01.323
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_phbands_grid.py` (``../abipy/examples/plot/plot_phbands_grid.py``)
|
||||
- 00:01.136
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_conducwork.py` (``../abipy/examples/flows/run_conducwork.py``)
|
||||
- 00:01.104
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_phonons_with_quad.py` (``../abipy/examples/flows/run_phonons_with_quad.py``)
|
||||
- 00:01.007
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_ebands.py` (``../abipy/examples/plot/plot_ebands.py``)
|
||||
- 00:00.990
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_becs_and_epsilon_vs_kpts.py` (``../abipy/examples/flows/run_becs_and_epsilon_vs_kpts.py``)
|
||||
- 00:00.986
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_wannier90_abiwan.py` (``../abipy/examples/plot/plot_wannier90_abiwan.py``)
|
||||
- 00:00.000
|
||||
- 00:00.980
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_wannier90_wout.py` (``../abipy/examples/plot/plot_wannier90_wout.py``)
|
||||
- 00:00.000
|
||||
* - :ref:`sphx_glr_gallery_plot_ebands_boxplot.py` (``../abipy/examples/plot/plot_ebands_boxplot.py``)
|
||||
- 00:00.969
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_lumi_1D_Eu_doped.py` (``../abipy/examples/plot/plot_lumi_1D_Eu_doped.py``)
|
||||
- 00:00.922
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_si_ebands.py` (``../abipy/examples/flows/run_si_ebands.py``)
|
||||
- 00:00.920
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_flexoelectric.py` (``../abipy/examples/flows/run_flexoelectric.py``)
|
||||
- 00:00.908
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_speed_of_sound.py` (``../abipy/examples/plot/plot_speed_of_sound.py``)
|
||||
- 00:00.831
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_raman_optic.py` (``../abipy/examples/flows/run_raman_optic.py``)
|
||||
- 00:00.826
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_optic.py` (``../abipy/examples/flows/run_optic.py``)
|
||||
- 00:00.819
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_qpbands_with_interpolation.py` (``../abipy/examples/plot/plot_qpbands_with_interpolation.py``)
|
||||
- 00:00.818
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_ebands_spin.py` (``../abipy/examples/plot/plot_ebands_spin.py``)
|
||||
- 00:00.792
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_ebands_grid.py` (``../abipy/examples/plot/plot_ebands_grid.py``)
|
||||
- 00:00.778
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_elastic.py` (``../abipy/examples/flows/run_elastic.py``)
|
||||
- 00:00.770
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_gwconv_ecuteps.py` (``../abipy/examples/flows/run_gwconv_ecuteps.py``)
|
||||
- 00:00.763
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_nonlinear.py` (``../abipy/examples/flows/run_nonlinear.py``)
|
||||
- 00:00.726
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_qha.py` (``../abipy/examples/plot/plot_qha.py``)
|
||||
- 00:00.716
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_relax_vs_kpts_tsmear.py` (``../abipy/examples/flows/run_relax_vs_kpts_tsmear.py``)
|
||||
- 00:00.692
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_lumi_NV_center.py` (``../abipy/examples/flows/run_lumi_NV_center.py``)
|
||||
- 00:00.680
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_phonons_infrared.py` (``../abipy/examples/plot/plot_phonons_infrared.py``)
|
||||
- 00:00.675
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_frohlich_zpr.py` (``../abipy/examples/flows/run_frohlich_zpr.py``)
|
||||
- 00:00.661
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_effmass_dfpt.py` (``../abipy/examples/flows/run_effmass_dfpt.py``)
|
||||
- 00:00.656
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_screening.py` (``../abipy/examples/flows/run_screening.py``)
|
||||
- 00:00.648
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_qpbands_with_scissor.py` (``../abipy/examples/plot/plot_qpbands_with_scissor.py``)
|
||||
- 00:00.620
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_gruneisen.py` (``../abipy/examples/plot/plot_gruneisen.py``)
|
||||
- 00:00.618
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_raman_bse.py` (``../abipy/examples/flows/run_raman_bse.py``)
|
||||
- 00:00.615
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_phfrozen_ebands.py` (``../abipy/examples/flows/run_phfrozen_ebands.py``)
|
||||
- 00:00.606
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_efatbands_lm.py` (``../abipy/examples/plot/plot_efatbands_lm.py``)
|
||||
- 00:00.569
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_eos.py` (``../abipy/examples/flows/run_eos.py``)
|
||||
- 00:00.566
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_ldaus.py` (``../abipy/examples/flows/run_ldaus.py``)
|
||||
- 00:00.553
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_si_g0w0.py` (``../abipy/examples/flows/run_si_g0w0.py``)
|
||||
- 00:00.551
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_fe_ebands.py` (``../abipy/examples/flows/run_fe_ebands.py``)
|
||||
- 00:00.515
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_qps.py` (``../abipy/examples/plot/plot_qps.py``)
|
||||
- 00:00.514
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_mgb2_edoses.py` (``../abipy/examples/flows/run_mgb2_edoses.py``)
|
||||
- 00:00.509
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_ebands_edos.py` (``../abipy/examples/plot/plot_ebands_edos.py``)
|
||||
- 00:00.504
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_phonon_fatbands.py` (``../abipy/examples/plot/plot_phonon_fatbands.py``)
|
||||
- 00:00.498
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_frohlich_zpr_from_ddb.py` (``../abipy/examples/flows/run_frohlich_zpr_from_ddb.py``)
|
||||
- 00:00.488
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_gs_vs_kpts.py` (``../abipy/examples/flows/run_gs_vs_kpts.py``)
|
||||
- 00:00.486
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_effmass_finitediff.py` (``../abipy/examples/flows/run_effmass_finitediff.py``)
|
||||
- 00:00.481
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_ht_si_g0w0ppm.py` (``../abipy/examples/flows/run_ht_si_g0w0ppm.py``)
|
||||
- 00:00.481
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_gwr_g0w0.py` (``../abipy/examples/flows/run_gwr_g0w0.py``)
|
||||
- 00:00.478
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_ht_si_ebands.py` (``../abipy/examples/flows/run_ht_si_ebands.py``)
|
||||
- 00:00.472
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_qpconvergence.py` (``../abipy/examples/plot/plot_qpconvergence.py``)
|
||||
- 00:00.464
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_gaas_ebands_soc.py` (``../abipy/examples/flows/run_gaas_ebands_soc.py``)
|
||||
- 00:00.462
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_relax_and_ebands.py` (``../abipy/examples/flows/run_relax_and_ebands.py``)
|
||||
- 00:00.460
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_relax_vs_kpts.py` (``../abipy/examples/flows/run_relax_vs_kpts.py``)
|
||||
- 00:00.453
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_ht_si_bsemdf.py` (``../abipy/examples/flows/run_ht_si_bsemdf.py``)
|
||||
- 00:00.451
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_relax.py` (``../abipy/examples/flows/run_relax.py``)
|
||||
- 00:00.432
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_phonopy_si.py` (``../abipy/examples/flows/run_phonopy_si.py``)
|
||||
- 00:00.428
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_ifcs.py` (``../abipy/examples/plot/plot_ifcs.py``)
|
||||
- 00:00.417
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_from_files.py` (``../abipy/examples/flows/run_from_files.py``)
|
||||
- 00:00.399
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_kpath_from_ibz.py` (``../abipy/examples/plot/plot_kpath_from_ibz.py``)
|
||||
- 00:00.395
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_sic_relax.py` (``../abipy/examples/flows/run_sic_relax.py``)
|
||||
- 00:00.386
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_phonons.py` (``../abipy/examples/plot/plot_phonons.py``)
|
||||
- 00:00.381
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_edos_vs_broad.py` (``../abipy/examples/plot/plot_edos_vs_broad.py``)
|
||||
- 00:00.358
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_phbands_and_dos.py` (``../abipy/examples/plot/plot_phbands_and_dos.py``)
|
||||
- 00:00.352
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_multiple_mdf.py` (``../abipy/examples/plot/plot_multiple_mdf.py``)
|
||||
- 00:00.350
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_optic.py` (``../abipy/examples/plot/plot_optic.py``)
|
||||
- 00:00.349
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_scqpgw.py` (``../abipy/examples/plot/plot_scqpgw.py``)
|
||||
- 00:00.348
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_convergence.py` (``../abipy/examples/plot/plot_convergence.py``)
|
||||
- 00:00.314
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_ejdos.py` (``../abipy/examples/plot/plot_ejdos.py``)
|
||||
- 00:00.309
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_scr_matrix.py` (``../abipy/examples/plot/plot_scr_matrix.py``)
|
||||
- 00:00.301
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_den.py` (``../abipy/examples/plot/plot_den.py``)
|
||||
- 00:00.300
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_multiple_hist.py` (``../abipy/examples/plot/plot_multiple_hist.py``)
|
||||
- 00:00.290
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_dfpt_cycle.py` (``../abipy/examples/plot/plot_dfpt_cycle.py``)
|
||||
- 00:00.270
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_wfk.py` (``../abipy/examples/plot/plot_wfk.py``)
|
||||
- 00:00.000
|
||||
- 00:00.262
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_xrd.py` (``../abipy/examples/plot/plot_xrd.py``)
|
||||
- 00:00.000
|
||||
* - :ref:`sphx_glr_gallery_plot_lobster_files.py` (``../abipy/examples/plot/plot_lobster_files.py``)
|
||||
- 00:00.259
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_phonons_lo_to.py` (``../abipy/examples/plot/plot_phonons_lo_to.py``)
|
||||
- 00:00.240
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_potentials.py` (``../abipy/examples/plot/plot_potentials.py``)
|
||||
- 00:00.227
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_lobster_cohp.py` (``../abipy/examples/plot/plot_lobster_cohp.py``)
|
||||
- 00:00.225
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_hist.py` (``../abipy/examples/plot/plot_hist.py``)
|
||||
- 00:00.224
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_ebands_scatter3d.py` (``../abipy/examples/plot/plot_ebands_scatter3d.py``)
|
||||
- 00:00.210
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_phonon_pjdos.py` (``../abipy/examples/plot/plot_phonon_pjdos.py``)
|
||||
- 00:00.191
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_gw_spectral_functions.py` (``../abipy/examples/plot/plot_gw_spectral_functions.py``)
|
||||
- 00:00.179
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_bz.py` (``../abipy/examples/plot/plot_bz.py``)
|
||||
- 00:00.179
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plotly_phbands_and_dos.py` (``../abipy/examples/plot/plotly_phbands_and_dos.py``)
|
||||
- 00:00.000
|
||||
- 00:00.175
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_scr.py` (``../abipy/examples/plot/plot_scr.py``)
|
||||
- 00:00.158
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_effmass.py` (``../abipy/examples/plot/plot_effmass.py``)
|
||||
- 00:00.153
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_wannier90_wout.py` (``../abipy/examples/plot/plot_wannier90_wout.py``)
|
||||
- 00:00.149
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_fold2bloch.py` (``../abipy/examples/plot/plot_fold2bloch.py``)
|
||||
- 00:00.145
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_edos_grid.py` (``../abipy/examples/plot/plot_edos_grid.py``)
|
||||
- 00:00.130
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_lruj.py` (``../abipy/examples/plot/plot_lruj.py``)
|
||||
- 00:00.121
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_edos.py` (``../abipy/examples/plot/plot_edos.py``)
|
||||
- 00:00.115
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_gscycle.py` (``../abipy/examples/plot/plot_gscycle.py``)
|
||||
- 00:00.111
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_phthermo.py` (``../abipy/examples/plot/plot_phthermo.py``)
|
||||
- 00:00.097
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_phdos_grid.py` (``../abipy/examples/plot/plot_phdos_grid.py``)
|
||||
- 00:00.078
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_xrd.py` (``../abipy/examples/plot/plot_xrd.py``)
|
||||
- 00:00.071
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_gallery_plot_funcs.py` (``../abipy/examples/plot/plot_funcs.py``)
|
||||
- 00:00.046
|
||||
- 0.0
|
||||
* - :ref:`sphx_glr_flow_gallery_run_gruneisen_abinit.py` (``../abipy/examples/flows/run_gruneisen_abinit.py``)
|
||||
- 00:00.036
|
||||
- 0.0
|
||||
|
|
|
|||
|
|
@ -19,7 +19,7 @@ Dragon1
|
|||
num_nodes: 26
|
||||
sockets_per_node: 2
|
||||
cores_per_socket: 8
|
||||
mem_per_node: 112Gb
|
||||
mem_per_node: 112GB
|
||||
|
||||
job: &job
|
||||
mpi_runner: mpirun
|
||||
|
|
@ -69,7 +69,7 @@ Gmac
|
|||
num_nodes: 1
|
||||
sockets_per_node: 1
|
||||
cores_per_socket: 2
|
||||
mem_per_node: 4 Gb
|
||||
mem_per_node: 4 GB
|
||||
# Optional
|
||||
#condition: {"$eq": {omp_threads: 2}}
|
||||
|
||||
|
|
@ -87,7 +87,7 @@ Hercules
|
|||
num_nodes: 65
|
||||
sockets_per_node: 2
|
||||
cores_per_socket: 8
|
||||
mem_per_node: 54Gb
|
||||
mem_per_node: 54GB
|
||||
|
||||
job: &job
|
||||
mpi_runner: mpirun
|
||||
|
|
@ -126,19 +126,19 @@ Hmem
|
|||
num_nodes: 2
|
||||
sockets_per_node: 4
|
||||
cores_per_socket: 12
|
||||
mem_per_node: 512Gb
|
||||
mem_per_node: 512GB
|
||||
|
||||
middle: &middle
|
||||
num_nodes: 7
|
||||
sockets_per_node: 4
|
||||
cores_per_socket: 12
|
||||
mem_per_node: 256Gb
|
||||
mem_per_node: 256GB
|
||||
|
||||
low: &low
|
||||
num_nodes: 7
|
||||
sockets_per_node: 4
|
||||
cores_per_socket: 12
|
||||
mem_per_node: 128Gb
|
||||
mem_per_node: 128GB
|
||||
|
||||
job: &job
|
||||
mpi_runner: mpirun
|
||||
|
|
@ -194,7 +194,7 @@ Juqueen
|
|||
num_nodes: 128
|
||||
sockets_per_node: 1
|
||||
cores_per_socket: 16
|
||||
mem_per_node: 128Gb
|
||||
mem_per_node: 128GB
|
||||
|
||||
job: &job
|
||||
mpi_runner: runjob
|
||||
|
|
@ -240,7 +240,7 @@ Juqueen
|
|||
num_nodes: 1
|
||||
sockets_per_node: 1
|
||||
cores_per_socket: 1
|
||||
mem_per_node: 12Gb
|
||||
mem_per_node: 12GB
|
||||
job:
|
||||
#mpi_runner: runjob
|
||||
shell_env:
|
||||
|
|
@ -262,13 +262,13 @@ Jureca
|
|||
num_nodes: 8
|
||||
sockets_per_node: 2
|
||||
cores_per_socket: 12
|
||||
mem_per_node: 128Gb
|
||||
mem_per_node: 128GB
|
||||
|
||||
batch: &batch
|
||||
num_nodes: 128
|
||||
sockets_per_node: 2
|
||||
cores_per_socket: 12
|
||||
mem_per_node: 128Gb
|
||||
mem_per_node: 128GB
|
||||
|
||||
job: &job
|
||||
# mpirun is not available on jureca.
|
||||
|
|
@ -308,7 +308,7 @@ Lemaitre2
|
|||
num_nodes: 112
|
||||
sockets_per_node: 2
|
||||
cores_per_socket: 6
|
||||
mem_per_node: 48Gb
|
||||
mem_per_node: 48GB
|
||||
|
||||
job: &job
|
||||
mpi_runner: mpirun
|
||||
|
|
@ -347,7 +347,7 @@ Lemaitre3
|
|||
num_nodes: 80
|
||||
sockets_per_node: 2
|
||||
cores_per_socket: 12
|
||||
mem_per_node: 95Gb
|
||||
mem_per_node: 95GB
|
||||
|
||||
job: &job
|
||||
mpi_runner: mpirun
|
||||
|
|
@ -387,7 +387,7 @@ Lumi
|
|||
num_nodes: 1376
|
||||
sockets_per_node: 2
|
||||
cores_per_socket: 64
|
||||
mem_per_node: 256Gb
|
||||
mem_per_node: 256GB
|
||||
|
||||
job: &job
|
||||
mpi_runner: srun
|
||||
|
|
@ -433,19 +433,19 @@ Manneback
|
|||
num_nodes: 672
|
||||
sockets_per_node: 2
|
||||
cores_per_socket: 4
|
||||
mem_per_node: 24 Gb
|
||||
mem_per_node: 24 GB
|
||||
|
||||
ObanAMD: &ObanAMD
|
||||
num_nodes: 6
|
||||
sockets_per_node: 4
|
||||
cores_per_socket: 8
|
||||
mem_per_node: 128 Gb
|
||||
mem_per_node: 128 GB
|
||||
|
||||
ObanIntel: &ObanIntel
|
||||
num_nodes: 3
|
||||
sockets_per_node: 4
|
||||
cores_per_socket: 8
|
||||
mem_per_node: 256 Gb
|
||||
mem_per_node: 256 GB
|
||||
|
||||
# Environment, modules, and parameters used to launch jobs.
|
||||
job: &job
|
||||
|
|
@ -495,7 +495,7 @@ Nic4
|
|||
num_nodes: 120
|
||||
sockets_per_node: 2
|
||||
cores_per_socket: 8
|
||||
mem_per_node: 64Gb
|
||||
mem_per_node: 64GB
|
||||
|
||||
job: &job
|
||||
mpi_runner: "mpirun"
|
||||
|
|
@ -553,7 +553,7 @@ Shell
|
|||
num_nodes: 1
|
||||
sockets_per_node: 1
|
||||
cores_per_socket: 2
|
||||
mem_per_node: 4 Gb
|
||||
mem_per_node: 4 GB
|
||||
|
||||
|
||||
Shell_nompi
|
||||
|
|
@ -579,7 +579,7 @@ Shell_nompi
|
|||
num_nodes: 1
|
||||
sockets_per_node: 1
|
||||
cores_per_socket: 2
|
||||
mem_per_node: 4 Gb
|
||||
mem_per_node: 4 GB
|
||||
|
||||
|
||||
Travis
|
||||
|
|
@ -606,7 +606,7 @@ Travis
|
|||
num_nodes: 1
|
||||
sockets_per_node: 1
|
||||
cores_per_socket: 2
|
||||
mem_per_node: 4 Gb
|
||||
mem_per_node: 4 GB
|
||||
|
||||
|
||||
Ubu
|
||||
|
|
@ -634,7 +634,7 @@ Ubu
|
|||
num_nodes: 1
|
||||
sockets_per_node: 1
|
||||
cores_per_socket: 24
|
||||
mem_per_node: 4 Gb
|
||||
mem_per_node: 4 GB
|
||||
|
||||
|
||||
Vega
|
||||
|
|
@ -648,7 +648,7 @@ Vega
|
|||
num_nodes: 44
|
||||
sockets_per_node: 4
|
||||
cores_per_socket: 16
|
||||
mem_per_node: 256Gb
|
||||
mem_per_node: 256GB
|
||||
|
||||
job: &job
|
||||
mpi_runner: mpirun
|
||||
|
|
@ -684,7 +684,7 @@ Viper
|
|||
num_nodes: 1
|
||||
sockets_per_node: 2
|
||||
cores_per_socket: 4
|
||||
mem_per_node: 32Gb
|
||||
mem_per_node: 32GB
|
||||
|
||||
job: &job
|
||||
mpi_runner: ~/bin/mpirun.openmpi
|
||||
|
|
@ -719,13 +719,13 @@ Zenobe
|
|||
num_nodes: 274
|
||||
sockets_per_node: 2
|
||||
cores_per_socket: 6
|
||||
mem_per_node: 24 Gb
|
||||
mem_per_node: 24 GB
|
||||
|
||||
ivybridge: &ivybridge
|
||||
num_nodes: 342
|
||||
sockets_per_node: 2
|
||||
cores_per_socket: 12
|
||||
mem_per_node: 64 Gb
|
||||
mem_per_node: 64 GB
|
||||
|
||||
# Environment, modules, and parameters used to launch jobs.
|
||||
job: &job
|
||||
|
|
|
|||
|
|
@ -147,7 +147,7 @@ Note this approach also allows you to safely use multiple versions.
|
|||
Copy this example and change the entries in the ``hardware`` and the ``limits`` section according to
|
||||
your machine, in particular make sure that ``max_cores`` is not greater than the number of physical cores
|
||||
available on your personal computer.
|
||||
Save the file in the current working directory and run the :ref:`abicheck.py` script provided by AbiPy.
|
||||
Save the file in the current working directory and run the abicheck.py_ script provided by AbiPy.
|
||||
If everything is configured properly, you should see something like this in the terminal.
|
||||
|
||||
.. command-output:: abicheck.py --no-colors
|
||||
|
|
|
|||
Loading…
Reference in New Issue