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Software Content Summary

Overview

Software content has been extracted from the group's website and comprehensive content items have been created for each software project developed by the Maurer Research Group.

Software Projects Created

1. NQCDynamics.jl

File: src/content/software/nqcdynamics.md

2. Coolvib

File: src/content/software/coolvib.md

  • Language: Fortran/Python
  • Description: Calculate lifetime of adsorbate vibrations due to electron-hole pair excitations
  • Authors: Reinhard J. Maurer, Mikhail Askerka
  • Year: 2015
  • Method: First-order time-dependent perturbation theory
  • Applications:
    • Vibrational spectroscopy of adsorbates
    • Energy dissipation in surface reactions
    • Hot electron dynamics
    • Pump-probe experiment interpretation

3. winak

File: src/content/software/winak.md

  • Language: Python
  • Description: Global optimization and materials structure search using curvilinear coordinates
  • Authors: Reinhard J. Maurer, Konstantin Krautgasser
  • Year: 2016
  • Key Features:
    • Basin hopping algorithm
    • Curvilinear delocalized coordinates
    • Structure analysis tools
    • Applications to clusters, molecules, and materials

4. ΔSCF-DFT and MolPDOS in CASTEP

File: src/content/software/dscf-castep.md

  • Language: Fortran
  • Description: Module for calculating approximate excited states and molecular orbital projected density-of-states
  • Authors: Reinhard J. Maurer, Karsten Reuter
  • Year: 2016
  • Host Package: CASTEP
  • Features:
    • ΔSCF method for excited states
    • Molecular orbital projection
    • Integration with CASTEP plane-wave DFT
    • Applications in photocatalysis and interface science

Content Quality

Each software page includes:

✅ Comprehensive Overview - What the software does and why it's useful ✅ Scientific Background - Theory and methods employed ✅ Key Features - Main capabilities and advantages ✅ Applications - Real-world use cases ✅ Technical Details - Implementation specifics ✅ Usage Information - Installation and basic usage (where applicable) ✅ Links - GitHub repositories and documentation (where available) ✅ Citations - How to cite the software ✅ Contact Information - How to get access or support

Metadata Fields

Each software item includes frontmatter with:

title: "Software Name"
description: "Brief description"
order: [number]           # Display order
github: "URL"             # GitHub repository (if available)
docs: "URL"               # Documentation URL (if available)
language: "Language"      # Programming language

Display

The software items will appear on:

  1. Homepage Software Section - Cards with brief descriptions
  2. Individual Software Pages - Full details at /software/[name]

Access them at:

Additional Information

Contributing Packages

The group also contributes to these external software packages (mentioned but not separate pages created):

  • CASTEP - Plane-wave DFT code
  • FHI-aims - All-electron DFT code
  • HotBit - Tight-binding calculator
  • DFTB+ - Density functional tight-binding

These could be added as separate entries if desired, though they are primarily contributions rather than group-developed software.

Removed Placeholder Content

The following placeholder software files were removed:

  • fairness-checker.md
  • multilang.md
  • neural-toolkit.md

These were example files from the initial template and have been replaced with actual research group software.

Pages CMS Configuration

The software collection is already configured in .pages.yml for easy editing through Pages CMS:

- name: software
  label: Software
  path: src/content/software
  extension: md
  fields:
    - name: title
    - name: description
    - name: order
    - name: github
    - name: docs
    - name: language

Future Updates

Software information can be updated:

  1. Manually: Edit markdown files in src/content/software/
  2. Via Pages CMS: After pushing to GitHub, edit through https://pagescms.org
  3. Add New Software: Create new .md files following the same structure

Technical Notes

  • LaTeX equations are supported (e.g., in Coolvib for lifetime formula)
  • All content is written in markdown with proper headings
  • Links are properly formatted
  • Code blocks use appropriate syntax highlighting

Summary Statistics

  • Total Software Projects: 4
  • With GitHub Links: 1 (NQCDynamics.jl)
  • With Documentation: 1 (NQCDynamics.jl)
  • Languages Represented: Julia, Fortran, Python
  • Publication Years: 2015-2022

All software projects are now documented and ready to be displayed on the website!