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mkdocs.yml
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site_name: CASTEP Docs
nav:
- Home: 'index.md'
- 'Documentation':
- 'Getting Started':
- 'Introduction': 'documentation/Getting_Started/intro.md'
- 'Command line help': 'documentation/Getting_Started/built_in_help.md'
- 'Running CASTEP': 'documentation/Getting_Started/running_castep.md'
- 'cell File': 'documentation/Getting_Started/basic_cell_file.md'
- 'param File': 'documentation/Getting_Started/basic_param_file.md'
- 'Checkpoint and Restart': 'documentation/Getting_Started/restarting.md'
- 'Ground State':
- 'Overview': 'documentation/Groundstate/intro.md'
- 'Dispersion Corrections': 'documentation/Groundstate/dftd.md'
- 'Spin Orbit Coupling': 'documentation/Groundstate/soc.md'
- 'Spin Constraints': 'documentation/Groundstate/spin_constraints.md'
- 'Population analysis': 'documentation/Groundstate/population_analysis.md'
- 'ELF': 'documentation/Groundstate/ELF.md'
- 'Geometry Optimisation':
- 'Overview': 'documentation/Geometry_Optimisation/overview.md'
- 'Keywords': 'documentation/Geometry_Optimisation/keywords.md'
- 'Constraints': 'documentation/Geometry_Optimisation/constraints.md'
- 'Files': 'documentation/Geometry_Optimisation/files.md'
- 'Tools': 'documentation/Geometry_Optimisation/tools.md'
- 'Molecular Dynamics':
- 'MD Overview': 'documentation/Molecular_Dynamics/overview.md'
- 'MD Basics': 'documentation/Molecular_Dynamics/basics.md'
- 'MD Restarts': 'documentation/Molecular_Dynamics/restarts.md'
- 'MD Files': 'documentation/Molecular_Dynamics/files.md'
- 'MD Keywords': 'documentation/Molecular_Dynamics/keywords.md'
- 'MD Tools': 'documentation/Molecular_Dynamics/tools.md'
- 'PIMD': 'documentation/Molecular_Dynamics/pimd.md'
- 'Hugoniostat': 'documentation/Molecular_Dynamics/hugoniostat.md'
- 'Transition State Search':
- 'Nudged Elastic Band': 'documentation/Transition_State_Search/neb.md'
- 'Exchange-Correlation (XC)':
- 'Overview': 'documentation/XC/XCoverview.md'
- 'Controlling XC': 'documentation/XC/XC.md'
- 'libXC': 'documentation/XC/libXC.md'
- 'Spectral':
- 'Overview': 'documentation/Spectral/overview.md'
- 'Keywords': 'documentation/Spectral/keywords.md'
- 'Restarts': 'documentation/Spectral/restarts.md'
- 'Phonons':
- 'Introduction': 'documentation/Phonons/Castep_Phonons/Introduction.md'
- 'Running-phonon-calculations': 'documentation/Phonons/Castep_Phonons/Running-phonon-calculations.md'
- 'Dielectric-properties': 'documentation/Phonons/Castep_Phonons/Dielectric-properties.md'
- 'Thermodynamic-properties': 'documentation/Phonons/Castep_Phonons/Thermodynamic-properties.md'
- 'Plotting-and-analysis-tools': 'documentation/Phonons/Castep_Phonons/Plotting-and-analysis-tools.md'
- 'Running-Large-Calculations': 'documentation/Phonons/Castep_Phonons/Running-Large-Calculations.md'
- 'Advanced-Topics': 'documentation/Phonons/Castep_Phonons/Advanced-Topics.md'
- 'Keyword-Reference': 'documentation/Phonons/Castep_Phonons/Keyword-Reference.md'
- 'Bibliography': 'documentation/Phonons/Castep_Phonons/Bibliography.md'
- 'NMR':
- 'NMR Overview': 'documentation/NMR/NMR_overview.md'
- 'EPR':
- 'EPR Overview': 'documentation/EPR/overview.md'
- 'XRD': 'documentation/XRD/overview.md'
- 'TDDFT':
- 'TDDFT Overview': 'documentation/TDDFT/overview.md'
- 'Delta SCF':
- 'Delta SCF Overview': 'documentation/Delta_SCF/overview.md'
- 'Simple Delta SCF': 'documentation/Delta_SCF/simple_delta_scf.md'
- 'Linear expansion DeltaSCF': 'documentation/Delta_SCF/lin_ex_delta_scf.md'
- 'MO Delta SCF': 'documentation/Delta_SCF/mo_delta_scf.md'
- 'Molecular Projected DOS': 'documentation/Delta_SCF/molpdos.md'
- 'Pseudopotentials':
- 'Theory': 'documentation/Pseudopotentials/theory.md'
- 'Overview': 'documentation/Pseudopotentials/overview.md'
- 'Headers': 'documentation/Pseudopotentials/reading_headers.md'
- 'OTFG string': 'documentation/Pseudopotentials/otfg_string.md'
- 'Input Files':
- 'cell File': 'documentation/Input_Files/cell_file.md'
- 'param File': 'documentation/Input_Files/param_file.md'
- 'Cell Keywords': 'documentation/Input_Files/cell_keywords.md'
- 'Output Files':
- 'Output Files': 'documentation/Output_Files/output_files.md'
- 'Other Codes and Tools':
- 'Other Codes and Tools': 'documentation/Tools/tools.md'
- 'Troubleshooting':
- 'Common errors': 'documentation/Troubleshooting/troubleshooting.md'
- 'Linux help': 'documentation/Troubleshooting/linux_path.md'
- 'Tutorials':
- 'Bonding and Charge':
- 'Plotting Charge Density': 'tutorials/Bonding_and_Charge/charge_density.md'
- 'Population Analysis': 'tutorials/Bonding_and_Charge/mulliken_population.md'
- 'ELF': 'tutorials/Bonding_and_Charge/ELF.md'
- 'Bands and DOS':
- 'Plotting':
- 'Plotting - CASTEP tools': 'tutorials/Bands_and_DOS/Plotting/plotting_perl.md'
- 'Plotting - SUMO': 'tutorials/Bands_and_DOS/Plotting/plotting_sumo.md'
- 'OptaDOS - DOS': 'tutorials/Bands_and_DOS/Plotting/Optados/DOS.md'
- 'OptaDOS - pDOS': 'tutorials/Bands_and_DOS/Plotting/Optados/pDOS.md'
- 'Semiconductors': 'tutorials/Bands_and_DOS/semiconductors.md'
- 'Metals': 'tutorials/Bands_and_DOS/metals.md'
- 'Magnetic Materials': 'tutorials/Bands_and_DOS/magnetic.md'
- 'Optics':
- 'Optics': 'tutorials/Optics/Optics.md'
- 'Optics - Aluminium': 'tutorials/Optics/Optics_aluminium.md'
- 'Optical Anisotropy': 'tutorials/Optics/Optics_ani.md'
- 'Coreloss':
- 'Coreloss': 'tutorials/Coreloss/Coreloss.md'
- 'JDOS': 'tutorials/Optics/JDOS.md'
- 'Dispersion corrections': 'tutorials/dispersion_corrections/castep-ase-dispersion-tutorial.md'
- 'Nudged elastic band': 'tutorials/NEB/neb_tutorial.md'
- 'NMR Shielding':
- 'Example 1 - Ethanol': 'tutorials/NMR/Example_1_-Ethanol.md'
- 'Example 2 - Diamond': 'tutorials/NMR/Example_2_-Diamond.md'
- 'Examples 3 - Alanine and Silicates': 'tutorials/NMR/Examples_3_-Alanine_and_Silicates.md'
- 'Delta SCF':
- 'Simple Delta SCF': 'tutorials/Delta_SCF/simple_delta_scf.md'
- 'Linear expansion DeltaSCF': 'tutorials/Delta_SCF/lin_ex_delta_scf.md'
- 'Molecular Projected DOS': 'tutorials/Delta_SCF/molpdos.md'
- 'GA':
- 'Silicon': 'tutorials/GA/Silicon.md'
- 'Introduction': 'tutorials/GA/Introduction.md'
- 'Tools':
- 'Elastic Constants': 'tutorials/Tools/elastic_constants.md'
- 'Developer':
- 'Using Devel Codes': 'developer/using_devel_codes.md'
- 'Using trace': 'developer/using_trace.md'
- 'Adding empirical potentials': 'developer/adding_pair_pots.md'
- 'Build System': 'developer/build-system.md'
- 'Style Guide': 'developer/style_guide.md'
- 'Testing': 'developer/adding_testing.md'
- 'CI System': 'developer/CI.md'
- 'Git workflow': 'developer/git_workflow.md'
- 'Release Procedure': 'developer/release_procedure.md'
- 'Workshop':
- ' 0 Logging on': 'workshop/00_starting.md'
- ' 1 Bonding ': 'workshop/01_bonding.md'
- ' 2 Bandstructure and DOS': 'workshop/02_bands_dos.md'
- ' 3 Geometry Optimisation': 'workshop/03_geometry.md'
- ' 4 MD': 'workshop/09_md.md'
- ' 5 NMR Shielding': 'workshop/04_nmr_shiedling_efg.md'
- ' 6 Phonons': 'workshop/05_phonon.md'
- ' 7 Optados':
- '7a DOS': 'workshop/optados/6a_dos.md'
- '7b Projected DOS': 'workshop/optados/6b_pdos.md'
- '7c Coreloss': 'workshop/optados/6c_coreloss.md'
- '7d Lowloss': 'workshop/optados/6d_lowloss.md'
- ' 8 XC': 'workshop/07_xc.md'
- ' 9 Cif2cell': 'workshop/08_cif2cell.md'
- '10 OTF ML with GAP': 'workshop/10_GAP.md'
#- '11 Genetic Algorithm': 'workshop/11_GA.md'
theme:
name: material
features:
- content.code.annotate
extra_javascript:
- https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.0/MathJax.js?config=TeX-MML-AM_CHTML
markdown_extensions:
- attr_list
- admonition
- attr_list
- def_list
- pymdownx.highlight:
anchor_linenums: true
- pymdownx.arithmatex
- pymdownx.betterem:
smart_enable: all
- pymdownx.caret
- pymdownx.critic
- pymdownx.details
- pymdownx.emoji:
emoji_index: !!python/name:materialx.emoji.twemoji
emoji_generator: !!python/name:materialx.emoji.to_svg
- pymdownx.inlinehilite
- pymdownx.magiclink
- pymdownx.mark
- pymdownx.smartsymbols
- pymdownx.superfences
- pymdownx.tasklist:
custom_checkbox: true
- pymdownx.tabbed
- pymdownx.tilde
- footnotes
- attr_list
- md_in_html
extra_css:
- stylesheets/extra.css
plugins:
- search
- bibtex:
# `bib_file` takes precedence over `bib_dir`, if `bib_file` is defined,
# the bibtex plugin will use an absolute path to the file, meaning that
# we can only execute `mkdocs build` in the folder `REPO_root/docs`.
# With `bib_dir` the bibtex plugin will use a relative path to the
# `mkdocs.yml` file, and search recursively for all the bib files.
# Therefore, it is possible to execute `mkdocs build` in both the
# `REPO_root` and the `REPO_root/docs` folder, then readthedocs can build
# the docs (since readthedocs always builds the docs in the `REPO_root`).
bib_file: refs.bib
# default "{number}", to avoid conflict with user-defined footnotes
footnote_format: "ref{number}"