# conda/mamba environment for the DFT tutorials (pre/post-processing only;
# VASP, Gaussian, CP2K and OpenMX themselves come from your cluster).
#
#   mamba env create -f environment.yml          # first time
#   mamba env update -f environment.yml --prune  # after editing this file
#   conda activate dft
#
# Python 3.12 because: pymatgen >= 2026 and phonopy >= 4.8.2 need >= 3.11,
# mp-api 0.47 needs >= 3.12, lobsterpy supports < 3.15.
# Lower bounds (>=) keep the file portable; for an exact, reproducible
# snapshot export a lock file (see README.md).
name: dft
channels:
  - conda-forge
dependencies:
  - python=3.12
  - pip
  # numerics and plotting
  - numpy>=2.0
  - scipy
  - matplotlib-base
  - pandas
  - h5py
  # structures, symmetry, k-paths, phonons
  - ase>=3.28
  - pymatgen>=2026.3
  - spglib>=2.5
  - seekpath
  - phonopy>=4.8.2
  # molecules (SMILES -> 3D, chapter 3)
  - rdkit
  # notebooks
  - jupyterlab
  - ipywidgets
  # handy command-line tools inside the env
  - dos2unix
  - pip:
      - mp-api>=0.45              # Materials Project new API client
      - sumo>=3.0                 # band/DOS plots, k-paths
      - pyprocar>=6.3             # PROCAR fat bands, Fermi surfaces (v6 API)
      - py4vasp>=0.11             # reads vaspout.h5 (VASP built with HDF5)
      - cclib==1.8.1              # stable parser; 2.0a1 has Gaussian bugs
      - goodvibes>=4.4            # quasi-harmonic free energies (Gaussian)
      - lobsterpy>=0.6            # LOBSTER bonding analysis
      - dpdispatcher>=1.0         # batch submission to Slurm/PBS/LSF