xarpes 0.2.4__py3-none-any.whl → 0.3.1__py3-none-any.whl

xarpes-0.3.1.dist-info/METADATA

@@ -0,0 +1,168 @@
+Metadata-Version: 2.4
+Name: xarpes
+Version: 0.3.1
+Summary: Extraction from angle resolved photoemission spectra
+Author: xARPES Developers
+Requires-Python: >=3.7.0
+Description-Content-Type: text/markdown
+Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
+Classifier: Programming Language :: Python :: 3
+License-File: LICENSE
+Requires-Dist: igor2>=0.5.8
+Requires-Dist: jupyterlab
+Requires-Dist: jupytext
+Requires-Dist: matplotlib
+Requires-Dist: numpy
+Requires-Dist: scipy
+Requires-Dist: lmfit
+Requires-Dist: pyqt5
+Requires-Dist: ipympl
+Requires-Dist: ipykernel<6.32.0
+Project-URL: Documentation, https://xarpes.github.io
+
+# xARPES 
+
+![xARPES](https://github.com/xARPES/xARPES/raw/main/logo/xarpes.svg)
+
+Repository for the code xARPES &ndash; extraction of the self-energy and Eliashberg function from angle-resolved photoemission spectroscopy. The documentation can be found on [Read the Docs](https://xarpes.readthedocs.io), while the code is maintained on [GitHub](https://github.com/xARPES/xARPES). Instructions for installing the code and downloading the code are found below. An extensive description of the functionalities and examples is found at the [arXiv preprint](https://arxiv.org/abs/2508.13845).
+
+# Warning
+
+This project is currently undergoing **beta testing**. Some of the functionalities are in the process of being implemented. If you encounter any bugs, you can open an issue.
+
+# Contributing
+
+Contributions to the code are most welcome. xARPES is intended to co-develop alongside the increasing complexity of experimental ARPES data sets. Contributions can be made by forking the code and creating a pull request. Importing of file formats from different beamlines is particularly encouraged.
+
+# Installation
+
+xARPES installation can be divided into graphical package manager instructions, and command-line instructions for either conda or pip. With command-line instructions, an editable installation of xARPES can be created; on Windows, we strongly recommend Windows Powershell to do so. Here is a summary for the three options:
+- via a graphical package manager (Anaconda Navigator, VS Code, PyCharm, Spyder, JupyterLab)  
+- via conda-forge, out-of-the-box or editable installation, sourcing the [conda-forge package](https://anaconda.org/conda-forge/xarpes).  
+- via Pip, out-of-the-box or editable installation, sourcing the [PyPI package](https://pypi.org/project/xarpes).
+
+## Graphical package manager installation
+
+Most IDEs and scientific Python distributions include a GUI-based package manager.  
+These typically install from conda-forge (for conda environments) or PyPI (for venv/system Python).
+
+### Anaconda Navigator
+
+1. Open Anaconda Navigator  
+2. Select or create an environment  
+3. Set the package channel to conda-forge  
+4. Search for “xarpes”  
+5. Click Install
+
+This installs the latest stable release from conda-forge.
+
+### PyCharm, VS Code, Spyder, or JupyterLab
+
+These IDEs install from the active environment’s package source:
+- conda environment → installs from conda-forge  
+- venv/system Python → installs from PyPI
+
+### Installation steps (generic)
+
+1. Open your IDE  
+2. Select or create a Python environment  
+3. Open the environment/package manager panel  
+4. Search for “xarpes”  
+5. Click Install
+
+## Conda Forge installation
+
+Install xARPES inside a conda environment, either out of the box or as an editable.
+
+### Setting up a conda environment
+
+Download and install Miniconda (see the [Miniconda installation page](https://docs.anaconda.com/free/miniconda/)).
+
+Example for Linux:
+
+    wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh  
+    bash Miniconda3-latest-Linux-x86_64.sh
+
+Create and activate an environment:
+
+    conda create -n <my_env> -c defaults -c conda-forge  
+    conda activate <my_env>
+
+### Installing xARPES
+
+#### Option A — Out-of-the-box installation (from conda-forge)
+
+    conda install conda-forge::xarpes
+
+#### Option B — Editable installation (GitHub)
+
+First, clone the repository:
+
+    git clone git@github.com:xARPES/xARPES.git  
+    cd xARPES
+
+Then perform editable installation (this mixes conda and pip):
+
+    pip install -e .
+
+## Pip installation
+
+Install xARPES using pip, either out of the box or as an editable.
+
+### Setting up a virtual environment
+
+Install venv if necessary:
+
+    sudo apt install python3-venv
+
+Create and activate a virtual environment:
+
+    python3 -m venv <my_venv>  
+    source <my_venv>/bin/activate
+
+Upgrade pip:
+
+    python3 -m pip install --upgrade pip
+
+### Installing xARPES
+
+#### Option A — Out-of-the-box installation (PyPI)
+
+    python3 -m pip install xarpes
+
+#### Option B — Editable installation (GitHub)
+
+First, clone the repository:
+
+    git clone git@github.com:xARPES/xARPES.git  
+    cd xARPES
+
+Then perform editable installation:
+
+    pip install -e .
+
+# Examples
+
+After installation of xARPES, the `examples/` folder can be downloaded to the current directory:
+
+    python -c "import xarpes; xarpes.download_examples()"
+
+# Execution
+
+It is recommended to use JupyterLab to analyse data. JupyterLab is launched using:
+
+    jupyter lab
+
+# Citation
+
+If you have used xARPES for your research, please cite the following preprint:  
+[arXiv preprint 2508.13845](https://arxiv.org/abs/2508.13845).
+
+# License
+
+Copyright (C) 2025 xARPES Developers
+
+This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License, version 3, as published by the Free Software Foundation.
+
+This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.
+

xarpes-0.3.1.dist-info/RECORD

@@ -0,0 +1,11 @@
+xarpes/__init__.py,sha256=x5eFasQn7W7cyITlARGUMxIyKOrMxflwv5K4QaoPpzI,124
+xarpes/constants.py,sha256=vQxxFeCdGIxMpdh5XGbeRbn7-HF1d5snWkR09d8spGc,587
+xarpes/distributions.py,sha256=svzhvf994_5gndJA1M04SW4MVfHEVwiAumbhO5Jj22s,23434
+xarpes/functions.py,sha256=gE76z-Y9UI1KNUUtADyLziLU1UJ43E1CHLDi_khj0bc,12007
+xarpes/plotting.py,sha256=W-5WaKjBtg8PIxTypqja2R29mgWkQ844lgRWci0nhn0,5679
+xarpes/spectral.py,sha256=qw0qSeYfaCc9C28cGe32QrI3mK64KNcoNTDkS5EplmM,78637
+xarpes-0.3.1.dist-info/entry_points.txt,sha256=917UR-cqFTMMI_vMqIbk7boYSuFX_zHwQlXKcj9vlCE,79
+xarpes-0.3.1.dist-info/licenses/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
+xarpes-0.3.1.dist-info/WHEEL,sha256=G2gURzTEtmeR8nrdXUJfNiB3VYVxigPQ-bEQujpNiNs,82
+xarpes-0.3.1.dist-info/METADATA,sha256=8czsD0vWVGcGu8oaROp8gzwx_O1eo8YhJ_ge2jtYsVY,5763
+xarpes-0.3.1.dist-info/RECORD,,

{xarpes-0.2.4.dist-info → xarpes-0.3.1.dist-info}/WHEEL

@@ -1,4 +1,4 @@
 Wheel-Version: 1.0
-Generator: flit 3.9.0
+Generator: flit 3.12.0
 Root-Is-Purelib: true
 Tag: py3-none-any

xarpes-0.3.1.dist-info/entry_points.txt

@@ -0,0 +1,3 @@
+[console_scripts]
+xarpes_download_examples=xarpes.functions:download_examples
+

xarpes/.ipynb_checkpoints/__init__-checkpoint.py

@@ -1,8 +0,0 @@
-__version__ = '0.2.2'
-
-from . import plotting
-
-from .band_map import *
-from .distributions import *
-from .functions import *
-from .plotting import *

xarpes/band_map.py

@@ -1,302 +0,0 @@
-# Copyright (C) 2024 xARPES Developers
-# This program is free software under the terms of the GNU GPLv3 license.
-
-# get_ax_fig_plt and add_fig_kwargs originate from pymatgen/util/plotting.py.
-# Copyright (C) 2011-2024 Shyue Ping Ong and the pymatgen Development Team
-# Pymatgen is released under the MIT License.
-
-# See also abipy/tools/plotting.py.
-# Copyright (C) 2021 Matteo Giantomassi and the AbiPy Group
-# AbiPy is free software under the terms of the GNU GPLv2 license.
-
-"""The band map class and allowed operations on it."""
-
-import numpy as np
-
-from .plotting import get_ax_fig_plt, add_fig_kwargs
-from .functions import fit_leastsq
-from .distributions import fermi_dirac
-
-class MDCs():
-    r"""
-    """
-    def __init__(self, intensities, angles, ekin, angular_resolution):
-        self.intensities = intensities
-        self.angles = angles
-        self.ekin = ekin
-        self.angular_resolution = angular_resolution
-
-    # @add_fig_kwargs
-    # def fit(self):
-    #     r"""
-    #     """
-    #     return 0
-
-    # @add_fig_kwargs
-    # def fit_fermi_edge(self, hnuminphi_guess, background_guess=0.0,
-    #                    integrated_weight_guess=1.0, angle_min=-np.inf,
-    #                    angle_max=np.inf, ekin_min=-np.inf,
-    #                    ekin_max=np.inf, ax=None, **kwargs):
-
-    @add_fig_kwargs
-    def plot(self, ax=None, **kwargs):
-        r"""
-        """
-        ax, fig, plt = get_ax_fig_plt(ax=ax)
-
-        ax.scatter(self.angles, self.intensities)
-
-        ax.set_xlabel('Angle ($\degree$)')
-        ax.set_ylabel('Counts (-)')
-
-        return fig
-
-class band_map():
-    r"""Class for the band map from the ARPES experiment.
-
-    Parameters
-    ----------
-    intensities : ndarray
-        2D array of counts for given (E,k) or (E,angle) pairs [counts]
-    angles : ndarray
-        1D array of angular values for the abscissa [degrees]
-    ekin : ndarray
-        1D array of kinetic energy values for the ordinate [eV]
-    angular_resolution : float, None
-        Angular resolution of the detector [degrees]
-    energy_resolution : float, None
-        Energy resolution of the detector [eV]
-    temperature : float, None
-        Temperature of the sample [K]
-    hnuminphi : float, None
-        Kinetic energy minus the work function [eV]
-    hnuminphi_std : float, None
-        Standard deviation of kinetic energy minus work function [eV]
-    """
-    def __init__(self, intensities, angles, ekin, energy_resolution=None,
-                 angular_resolution=None, temperature=None, hnuminphi=None,
-                 hnuminphi_std=None):
-        self.intensities = intensities
-        self.angles = angles
-        self.ekin = ekin
-        self.energy_resolution = energy_resolution
-        self.angular_resolution = angular_resolution
-        self.temperature = temperature
-        self.hnuminphi = hnuminphi
-        self.hnuminphi_std = hnuminphi_std
-
-    @property
-    def hnuminphi(self):
-        r"""Returns the photon energy minus the work function in eV if it has
-        been set, either during instantiation, with the setter, or by fitting
-        the Fermi-Dirac distribution to the integrated weight.
-
-        Returns
-        -------
-        hnuminphi : float, None
-            Kinetic energy minus the work function [eV]
-        """
-        return self._hnuminphi
-
-    @hnuminphi.setter
-    def hnuminphi(self, hnuminphi):
-        r"""Manually sets the photon energy minus the work function in eV if it
-        has been set; otherwise returns None.
-
-        Parameters
-        ----------
-        hnuminphi : float, None
-            Kinetic energy minus the work function [eV]
-        """
-        self._hnuminphi = hnuminphi
-
-    @property
-    def hnuminphi_std(self):
-        r"""Returns standard deviation of the photon energy minus the work
-        function in eV.
-
-        Returns
-        -------
-        hnuminphi_std : float
-            Standard deviation of energy minus the work function [eV]
-        """
-        return self._hnuminphi_std
-
-    @hnuminphi_std.setter
-    def hnuminphi_std(self, hnuminphi_std):
-        r"""Manually sets the standard deviation of photon energy minus the
-        work function in eV.
-
-        Parameters
-        ----------
-        hnuminphi_std : float
-            Standard deviation of energy minus the work function [eV]
-        """
-        self._hnuminphi_std = hnuminphi_std
-
-    def shift_angles(self, shift):
-        r"""
-        Shifts the angles by the specified amount in degrees. Used to shift
-        from the detector angle to the material angle.
-
-        Parameters
-        ----------
-        shift : float
-            Angular shift [degrees]
-        """
-        self.angles = self.angles + shift
-
-    def slice(self, angle_min, angle_max, energy_value):
-        r"""
-        Parameters
-        ----------
-        angle_min : float
-            Minimum angle of integration interval [degrees]
-        angle_max : float
-            Maximum angle of integration interval [degrees]
-
-        Returns
-        -------
-        angle_range : ndarray
-            Array of size n containing the angular values
-        energy_range : ndarray
-            Array of size m containing the energy values
-        mdcs :
-            Array of size nxm containing the MDC intensities
-        """
-
-        energy_index = np.abs(self.ekin - energy_value).argmin()
-        angle_min_index = np.abs(self.angles - angle_min).argmin()
-        angle_max_index = np.abs(self.angles - angle_max).argmin()
-
-        angle_range = self.angles[angle_min_index:angle_max_index + 1]
-        energy_range = self.ekin[energy_index]
-        mdcs = self.intensities[energy_index,
-               angle_min_index:angle_max_index + 1]
-
-        return mdcs, angle_range, energy_range, self.angular_resolution
-
-    @add_fig_kwargs
-    def plot_band_map(self, ax=None, **kwargs):
-        r"""Plots the band map.
-
-        Parameters
-        ----------
-
-        Other parameters
-        ----------------
-        **kwargs : dict, optional
-            Additional arguments passed on to add_fig_kwargs. See the keyword
-            table below.
-
-        Returns
-        -------
-        fig : Matplotlib-Figure
-            Figure containing the Fermi edge fit
-        """
-        ax, fig, plt = get_ax_fig_plt(ax=ax)
-
-        Angl, Ekin = np.meshgrid(self.angles, self.ekin)
-        mesh = ax.pcolormesh(Angl, Ekin, self.intensities, shading='auto',
-               cmap=plt.get_cmap('bone').reversed())
-        cbar = plt.colorbar(mesh, ax=ax)
-
-        ax.set_xlabel('Angle ($\degree$)')
-        ax.set_ylabel('$E_{\mathrm{kin}}$ (eV)')
-
-        return fig
-
-    @add_fig_kwargs
-    def fit_fermi_edge(self, hnuminphi_guess, background_guess=0.0,
-                       integrated_weight_guess=1.0, angle_min=-np.inf,
-                       angle_max=np.inf, ekin_min=-np.inf,
-                       ekin_max=np.inf, ax=None, **kwargs):
-        r"""Fits the Fermi edge of the band map and plots the result.
-        Also sets hnuminphi, the kinetic energy minus the work function in eV.
-        The fitting includes an energy convolution with an abscissa range
-        expanded by 5 times the energy resolution standard deviation.
-
-        Parameters
-        ----------
-        hnuminphi_guess : float
-            Initial guess for kinetic energy minus the work function [eV]
-        background_guess : float
-            Initial guess for background intensity [counts]
-        integrated_weight_guess : float
-            Initial guess for integrated spectral intensity [counts]
-        angle_min : float
-            Minimum angle of integration interval [degrees]
-        angle_max : float
-            Maximum angle of integration interval [degrees]
-        ekin_min : float
-            Minimum kinetic energy of integration interval [eV]
-        ekin_max : float
-            Maximum kinetic energy of integration interval [eV]
-        ax : Matplotlib-Axes / NoneType
-            Axis for plotting the Fermi edge on. Created if not provided by
-            the user.
-
-        Other parameters
-        ----------------
-        **kwargs : dict, optional
-            Additional arguments passed on to add_fig_kwargs. See the keyword
-            table below.
-
-        Returns
-        -------
-        fig : Matplotlib-Figure
-            Figure containing the Fermi edge fit
-        """
-        ax, fig, plt = get_ax_fig_plt(ax=ax)
-
-        min_angle_index = np.argmin(np.abs(self.angles - angle_min))
-        max_angle_index = np.argmin(np.abs(self.angles - angle_max))
-
-        min_ekin_index = np.argmin(np.abs(self.ekin - ekin_min))
-        max_ekin_index = np.argmin(np.abs(self.ekin - ekin_max))
-
-        energy_range = self.ekin[min_ekin_index:max_ekin_index]
-
-        integrated_intensity = np.trapz(
-            self.intensities[min_ekin_index:max_ekin_index,
-                min_angle_index:max_angle_index], axis=1)
-
-        fdir_initial = fermi_dirac(temperature=self.temperature,
-                                   hnuminphi=hnuminphi_guess,
-                                   background=background_guess,
-                                   integrated_weight=integrated_weight_guess,
-                                   name='Initial guess')
-
-        parameters = np.array(
-            [hnuminphi_guess, background_guess, integrated_weight_guess])
-
-        extra_args = (self.energy_resolution)
-
-        popt, pcov = fit_leastsq(parameters, energy_range, integrated_intensity,
-                                 fdir_initial, extra_args)
-
-        fdir_final = fermi_dirac(temperature=self.temperature,
-                                 hnuminphi=popt[0], background=popt[1],
-                                 integrated_weight=popt[2],
-                                 name='Fitted result')
-
-        self.hnuminphi = popt[0]
-        self.hnuminphi_std = np.sqrt(np.diag(pcov))[0][0]
-
-        ax.set_xlabel(r'$E_{\mathrm{kin}}$ (-)')
-        ax.set_ylabel('Counts (-)')
-        ax.set_xlim([ekin_min, ekin_max])
-
-        ax.plot(energy_range, integrated_intensity, label='Data')
-
-        ax.plot(energy_range, fdir_initial.convolve(energy_range,
-                energy_resolution=self.energy_resolution),
-                label=fdir_initial.name)
-
-        ax.plot(energy_range, fdir_final.convolve(energy_range,
-                energy_resolution=self.energy_resolution),
-                label=fdir_final.name)
-
-        ax.legend()
-
-        return fig

xarpes-0.2.4.dist-info/METADATA

@@ -1,122 +0,0 @@
-Metadata-Version: 2.1
-Name: xarpes
-Version: 0.2.4
-Summary: Extraction from angle resolved photoemission spectra
-Author: xARPES Developers
-Requires-Python: >=3.7.0
-Description-Content-Type: text/markdown
-Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
-Classifier: Programming Language :: Python :: 3
-Requires-Dist: igor2
-Requires-Dist: jupyterlab
-Requires-Dist: jupytext
-Requires-Dist: matplotlib
-Requires-Dist: numpy
-Requires-Dist: scipy
-Requires-Dist: lmfit
-Requires-Dist: xarray
-Requires-Dist: pyqt5
-Project-URL: Documentation, https://xarpes.github.io
-
-![xARPES](https://xarpes.github.io/_images/xarpes.svg)
-
-Repository for the code xARPES – extraction from angle resolved photoemission spectra.
-
-This preliminary release can only be used to fit a Fermi edge. The complete functionality will be made available soon.
-
-# Installation
-
-xARPES can be installed with `pip`:
-
-	python3 -m pip install xarpes
-
-Or with `conda`:
-
-	conda install conda-forge::xarpes
-
-More detailed instructions for installing the development version, tested for recent Ubuntu and Debian GNU/Linux, are provided below.
-
-## pip
-
-It is highly recommended to set up a pristine Python virtual environment. First, the `venv` module might have to be installed:
-
-	sudo apt install python3-venv
-
-Afterwards, one can activate a virtual environment named `<my_venv>` using:
-
-	python3 -m venv <my_venv>
-
-It has to be activated whenever installing/running xARPES:
-
-	source <my_venv>/bin/activate
-
-It is recommended to upgrade `pip` to the latest version:
-
-	python3 -m pip install --upgrade pip
-
-Finally, the installation can be performed:
-
-	git clone git@github.com:xARPES/xARPES.git
-	cd xARPES
-	python3 -m pip install -e .
-
-## conda
-
-The user is assumed to be in a pristine virtual environment provided by conda. First, download the required version for your operating system from <https://docs.anaconda.com/free/miniconda/>. For example:
-
-	wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh
-
-Start the installation:
-
-	bash Miniconda3-latest-Linux-x86_64.sh
-
-Then scroll down the license agreement and answer `yes` to the following question:
-
-	Do you accept the license terms? [yes|no]
-
-Also specify your installation location.
-
-It is convenient to also answer `yes` to the following, which will append new lines to your `~/.bashrc`:
-
-	You can undo this by running `conda init --reverse $SHELL`? [yes|no]
-
-A conda base environment is then activated with `source ~/.bashrc` or by starting a new terminal session.
-
-Alternatively, you can answer `no` to the above question and activate conda whenever you need it:
-
-	eval "$(<your_path>/miniconda3/bin/conda shell.<your_shell> hook)"
-
-Next, we install `conda-build` for developing xARPES (answer `y` to questions):
-
-	conda install conda-build
-
-Finally, the following steps are executed for the installation &ndash; the `<my_env>` environment will have to be launched whenever running xARPES:
-
-	git clone git@github.com:xARPES/xARPES.git
-	cd xARPES
-	conda create -n <my_env> -c defaults -c conda-forge --file requirements.txt
-	conda activate <my_env>
-	conda develop .
-
-Answer `y` to questions.
-
-# Examples
-
-Afer installation of xARPES, the `examples/` folder can be downloaded to the current directory with
-
-    python3 -c "import xarpes; xarpes.download_examples()"
-
-# Execution
-
-It is recommended to use JupyterLab to analyse data. JupyterLab is launched using:
-
-	jupyter lab
-
-# License
-
-Copyright (C) 2024 xARPES Developers
-
-This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License, version 3, as published by the Free Software Foundation.
-
-This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.
-

xarpes-0.2.4.dist-info/RECORD

@@ -1,10 +0,0 @@
-xarpes/__init__.py,sha256=WD-CqxsgBL8lK0Cv_uMuRSprM2iV0mwJxclRvmgNxbU,149
-xarpes/band_map.py,sha256=jLmGJe7WmDGP7nV2ekEua5mzDZ6JuobZ9-XG7WM48YA,10402
-xarpes/distributions.py,sha256=mfh_OJPFXq1H1_SYtB3qLyxe4CJCl-aKhdNQkjIHBrE,15148
-xarpes/functions.py,sha256=mQxOh2CEPSDcjGxStBnpQXe3aJOdLkgrjsQacv1wXJs,4624
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