<commit_before>{% set name = "nwchem" %}
{% set version = "7.0.2" %}
package:
  name: {{ name|lower }}
  version: {{ version }}

source:
  url: https://github.com/nwchemgit/nwchem/archive/refs/tags/v{{ version }}-release.tar.gz
  sha256: d63cf8c6e9df591ae8b542175999c16219757cc75fb6a528c06e7590a7f63271
  #url: https://github.com/nwchemgit/nwchem/releases/download/6.8.1-release/nwchem-6.8.1-release.revision-v6.8-133-ge032219-src.2018-06-14.tar.bz2
  #folder: nwchem-{{ version }}

build:
  number: 0
  skip: True  # [not linux]

requirements:
    build:
      - {{ compiler('c') }}
      - {{ compiler('fortran') }}
    host:
      #- python 2.7*
      #- make
      #- openmpi 3.1*
      #- openblas 0.3*
      #- lapack 3.6*
      #- scalapack 2.0*
      - python
      - make
      - openmpi
      - openblas
      - lapack
      - scalapack
    run:
      - python
      - make
      - openmpi
      - openblas
      - lapack
      - scalapack

test:
    source_files:
      - QA

about:
  home: http://www.nwchem-sw.org
  license: ECL-2.0
  license_family: OTHER
  license_file: LICENSE
  summary: 'Open Source High-Performance Computational Chemistry'
  description: |
    NWChem is actively developed by a consortium of developers and maintained by the Environmental Molecular Sciences Laboratory (EMSL), a US DOE Office of Science User Facility located at the Pacific Northwest National Laboratory (PNNL) in Washington State.
  doc_url: https://nwchemgit.github.io/
  dev_url: https://github.com/nwchemgit/nwchem<commit_msg>add openssh<commit_after>{% set name = "nwchem" %}
{% set version = "7.0.2" %}
package:
  name: {{ name|lower }}
  version: {{ version }}

source:
  url: https://github.com/nwchemgit/nwchem/archive/refs/tags/v{{ version }}-release.tar.gz
  sha256: d63cf8c6e9df591ae8b542175999c16219757cc75fb6a528c06e7590a7f63271
  #url: https://github.com/nwchemgit/nwchem/releases/download/6.8.1-release/nwchem-6.8.1-release.revision-v6.8-133-ge032219-src.2018-06-14.tar.bz2
  #folder: nwchem-{{ version }}

build:
  number: 0
  skip: True  # [not linux]

requirements:
    build:
      - {{ compiler('c') }}
      - {{ compiler('fortran') }}
    host:
      #- python 2.7*
      #- make
      #- openmpi 3.1*
      #- openblas 0.3*
      #- lapack 3.6*
      #- scalapack 2.0*
      - python
      - make
      - openmpi
      - openblas
      - lapack
      - scalapack
      - openssh
    run:
      - python
      - make
      - openmpi
      - openblas
      - lapack
      - scalapack

test:
    source_files:
      - QA

about:
  home: http://www.nwchem-sw.org
  license: ECL-2.0
  license_family: OTHER
  license_file: LICENSE
  summary: 'Open Source High-Performance Computational Chemistry'
  description: |
    NWChem is actively developed by a consortium of developers and maintained by the Environmental Molecular Sciences Laboratory (EMSL), a US DOE Office of Science User Facility located at the Pacific Northwest National Laboratory (PNNL) in Washington State.
  doc_url: https://nwchemgit.github.io/
  dev_url: https://github.com/nwchemgit/nwchem
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