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https://github.com/ahoffm02/catxas

In-situ catalysis XAS data manipulation and analysis package for data collected at SSRL using the CXAS software

https://github.com/ahoffm02/catxas

Science Score: 13.0%

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Last synced: 9 months ago · JSON representation

Repository

In-situ catalysis XAS data manipulation and analysis package for data collected at SSRL using the CXAS software

Basic Info
  • Host: GitHub
  • Owner: ahoffm02
  • License: other
  • Language: Jupyter Notebook
  • Default Branch: main
  • Homepage:
  • Size: 252 MB
Statistics
  • Stars: 2
  • Watchers: 1
  • Forks: 0
  • Open Issues: 0
  • Releases: 0
Created almost 5 years ago · Last pushed about 2 years ago
Metadata Files
Readme Changelog Contributing License Authors

README.md

catXAS

A Python based XAS analysis workflow that also correlates process data streams to the XAS spectra.

To get Started:

Install Anaconda:

  1. Download and install the anaconda python distribution:

    https://www.anaconda.com/products/distribution

Install Larch in dedicated environment (CatXAS) and update dependencies:

This is a modified set of installation notes from the xraylarch source (https://xraypy.github.io/xraylarch/) [updated 1/23/2024]:

  1. Activate your conda environment (called base by default) and update it:

    conda activate
conda update -y conda python pip

  2. Create a dedicated python 3.10.13 environment (name = catXAS) to install Larch into and activate it:

    conda create -y --name catXAS python=3.10.13
conda activate catXAS

  3. Install the main dependencies:

    conda install -y numpy scipy matplotlib scikit-learn pandas<2.0.0
pip install glob2 ipywidgets wxpython pymatgen
pip install h5py==3.9.0
conda install -y -c conda-forge openbabel tomopy
pip install epicsapps
conda install conda-forge::pycifrw

  4. install Larch (latest release):

    pip install xraylarch

Install Jupyter Notebooks into CatXAS environment:

  1. open Anaconda

  2. In the “Home” tab use dropdown tab next to “Application on” to select “catXAS” There will be a slight pause while the software switches to the new environment

  3. Scroll down in the main window and select “Install” for the Jupyter Notebook application There will be a slight pause while the software installs Jupyter Notebook

  4. Other dependencies may be missing in the environment that may need to be added through pip or conda.

Owner

  • Login: ahoffm02
  • Kind: user

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  • pyup-bot (2)
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  • ahoffm02 (1)
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Dependencies

requirements_dev.txt pypi
  • Click ==7.0 development
  • Sphinx ==1.8.5 development
  • bump2version ==0.5.11 development
  • coverage ==4.5.4 development
  • flake8 ==3.7.8 development
  • pip ==19.2.3 development
  • tox ==3.14.0 development
  • twine ==1.14.0 development
  • watchdog ==0.9.0 development
  • wheel ==0.33.6 development
setup.py pypi