{% set version = '0.1.7' %}

{% set posix = 'm2-' if win else '' %}
{% set native = 'm2w64-' if win else '' %}

package:
  name: r-metadynminer
  version: {{ version|replace("-", "_") }}

source:
  url:
    - {{ cran_mirror }}/src/contrib/metadynminer_{{ version }}.tar.gz
    - {{ cran_mirror }}/src/contrib/Archive/metadynminer/metadynminer_{{ version }}.tar.gz
  sha256: f03715709ef663f30793bf365b3586aa8be733113a73c49068e2a0a131360832

build:
  merge_build_host: True  # [win]
  # If this is a new build for the same version, increment the build number.
  number: 0
  # no skip

  # This is required to make R link correctly on Linux.
  rpaths:
    - lib/R/lib/
    - lib/

# Suggests: testthat
requirements:
  build:
    - {{ compiler('c') }}              # [not win]
    - {{ compiler('m2w64_c') }}        # [win]
    - {{ compiler('cxx') }}            # [not win]
    - {{ compiler('m2w64_cxx') }}      # [win]
    - {{ posix }}filesystem        # [win]
    - {{ posix }}make
    - {{ posix }}sed               # [win]
    - {{ posix }}coreutils         # [win]
    - {{ posix }}zip               # [win]

  host:
    - r-base
    - r-rcpp

  run:
    - r-base
    - {{native}}gcc-libs         # [win]
    - r-rcpp

test:
  commands:
    # You can put additional test commands to be run here.
    - $R -e "library('metadynminer')"           # [not win]
    - "\"%R%\" -e \"library('metadynminer')\""  # [win]

  # You can also put a file called run_test.py, run_test.sh, or run_test.bat
  # in the recipe that will be run at test time.

  # requires:
    # Put any additional test requirements here.

about:
  home: https://metadynamics.cz/metadynminer/
  license: GPL-3
  summary: Metadynamics is a state of the art biomolecular simulation technique. 'Plumed' Tribello,
    G.A. et al. (2014) <doi:10.1016/j.cpc.2013.09.018> program makes it possible to
    perform metadynamics using various simulation codes. The results of metadynamics
    done in 'Plumed' can be analyzed by 'metadynminer'. The package 'metadynminer' reads
    1D and 2D metadynamics hills files from 'Plumed' package. It uses a fast algorithm
    by Hosek, P. and Spiwok, V. (2016) <doi:10.1016/j.cpc.2015.08.037> to calculate
    a free energy surface from hills. Minima can be located and plotted on the free
    energy surface. Transition states can be analyzed by Nudged Elastic Band method
    by Henkelman, G. and Jonsson, H. (2000) <doi:10.1063/1.1323224>. Free energy surfaces,
    minima and transition paths can be plotted to produce publication quality images.
  license_family: GPL3
  license_file:
    - '{{ environ["PREFIX"] }}/lib/R/share/licenses/GPL-3'

extra:
  recipe-maintainers:
    - katietz

# The original CRAN metadata for this package was:

# Package: metadynminer
# Type: Package
# Title: Tools to Read, Analyze and Visualize Metadynamics HILLS Files from 'Plumed'
# Version: 0.1.7
# Date: 2022-04-12
# Authors@R: person("Vojtech", "Spiwok", email = "spiwokv@vscht.cz", role = c("aut", "cre"), comment = c(ORCID = "0000-0001-8108-2033"))
# Depends: R (>= 3.3.0)
# LinkingTo: Rcpp
# Description: Metadynamics is a state of the art biomolecular simulation technique. 'Plumed' Tribello, G.A. et al. (2014) <doi:10.1016/j.cpc.2013.09.018> program makes it possible to perform metadynamics using various simulation codes. The results of metadynamics done in 'Plumed' can be analyzed by 'metadynminer'. The package 'metadynminer' reads 1D and 2D metadynamics hills files from 'Plumed' package. It uses a fast algorithm by Hosek, P. and Spiwok, V. (2016) <doi:10.1016/j.cpc.2015.08.037> to calculate a free energy surface from hills. Minima can be located and plotted on the free energy surface. Transition states can be analyzed by Nudged Elastic Band method by Henkelman, G. and Jonsson, H. (2000) <doi:10.1063/1.1323224>. Free energy surfaces, minima and transition paths can be plotted to produce publication quality images.
# LazyData: true
# License: GPL-3
# RoxygenNote: 6.1.0
# Imports: Rcpp
# Suggests: testthat
# URL: https://metadynamics.cz/metadynminer/
# NeedsCompilation: yes
# Packaged: 2022-04-14 10:28:16 UTC; spiwokv
# Author: Vojtech Spiwok [aut, cre] (<https://orcid.org/0000-0001-8108-2033>)
# Maintainer: Vojtech Spiwok <spiwokv@vscht.cz>
# Repository: CRAN
# Date/Publication: 2022-04-14 11:02:29 UTC

# See
# https://docs.conda.io/projects/conda-build for
# more information about meta.yaml
