xarpes 0.2.0

Extraction from angle resolved photoemission spectra

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 [e-mail]: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 – the <my_env> environment will have to be launched whenever running xARPES:

git clone [e-mail]: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 2, 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.