construct.yaml

{% set version = os.environ.get("MINIFORGE_VERSION", "24.3.0-0") %}
{% set conda_libmamba_solver_version = "24.1.0"%}
{% set mamba_version = "1.5.8"%}

name: mda_workshop
version: jun24-ws
company: MDAnalysis

channels:
  - conda-forge

write_condarc: True
# keep pkgs for space-saving implications for hardlinks when create new environments
# and keep the same with Miniconda
keep_pkgs: True
license_file: LICENSE.md

# During the interactive installation, these variables are checked.
# During batch installation, conda is never initialized
initialize_conda: True
initialize_by_default: False

user_requested_specs:
  - python 3.10.*
  - pip
  - conda >={{ version.split("-")[0] }}
  # Omit conda-libmamba-solver so that conda is free to remove it later
  - mamba >={{ mamba_version }}
  - miniforge_console_shortcut 1.*  # [win]

specs:
  - python 3.10.*
  - conda {{ version.split("-")[0] }}
  - conda-libmamba-solver {{ conda_libmamba_solver_version }}
  - mamba {{ mamba_version }}

  - pip
  - miniforge_console_shortcut 1.*  # [win]

  - MDAnalysis
  - MDAnalysisTests
  - MDAnalysisData
  - cookiecutter
  - nglview==3.0.3
  - notebook<7
  - jupyter_contrib_nbextensions
  - importlib-metadata
  - rdkit
  # For sphinx
  - mdanalysis-sphinx-theme >=1.0.1
  # For prsentations
  - rise
  # testing
  - pytest
  - nbval
  - ipywidgets==7.6.0