lsdalton-snapcraft.yaml

name: lsdalton-roadmr
version: '1.3'
summary: LsDalton quantum chemistry program
description: |
    LsDalton quantum chemistry program or computing Hartree-Fock and DFT wave
    functions, energies, and molecular properties.  For correlated models, MP2
    geometry optimizations and CCSD energies (not linear-scaling) are available.
    Most parts of lsDalton employ linear scaling and massively parallel
    implementations, which makes it suitable for calculations on large molecular
    systems, in particular when the calculations are carried out on large super
    computer architectures.
grade: devel # must be 'stable' to release into candidate/stable channels
confinement: devmode # use 'strict' once you have the right plugs and slots

parts:
  lsdalton:
    # Need to clone with --recursive or do "git submodule init; git submodule update"
    plugin: cmake
    stage-packages:
        - libblas3
        - liblapack3
    build-packages:
        - python
        - cmake
        - build-essential
        - gfortran
        - g++
        - liblapack-dev
        - libatlas-dev