# This file created by conda-build 3.24.0
# meta.yaml template originally from:
# /aggregate/r-metadynminer-feedstock/recipe, last modified Thu Oct 19 05:35:40 2023
# ------------------------------------------------

package:
  name: r-metadynminer
  version: 0.1.7
source:
  sha256: f03715709ef663f30793bf365b3586aa8be733113a73c49068e2a0a131360832
  url:
    - https://cran.r-project.org/src/contrib/Archive/metadynminer/metadynminer_0.1.7.tar.gz
    - https://cran.r-project.org/src/contrib/metadynminer_0.1.7.tar.gz
build:
  number: '0'
  rpaths:
    - lib/
    - lib/R/lib/
  string: r43h884c59f_0
requirements:
  build:
    - _libgcc_mutex 0.1 main
    - _openmp_mutex 5.1 1_gnu
    - _sysroot_linux-64_curr_repodata_hack 3 haa98f57_10
    - binutils_impl_linux-64 2.38 h2a08ee3_1
    - binutils_linux-64 2.38.0 hc2dff05_0
    - gcc_impl_linux-64 11.2.0 h1234567_1
    - gcc_linux-64 11.2.0 h5c386dc_0
    - gxx_impl_linux-64 11.2.0 h1234567_1
    - gxx_linux-64 11.2.0 hc2dff05_0
    - kernel-headers_linux-64 3.10.0 h57e8cba_10
    - ld_impl_linux-64 2.38 h1181459_1
    - libgcc-devel_linux-64 11.2.0 h1234567_1
    - libgcc-ng 11.2.0 h1234567_1
    - libgomp 11.2.0 h1234567_1
    - libstdcxx-devel_linux-64 11.2.0 h1234567_1
    - libstdcxx-ng 11.2.0 h1234567_1
    - make 4.2.1 h1bed415_1
    - sysroot_linux-64 2.17 h57e8cba_10
  host:
    - _libgcc_mutex 0.1 main
    - _openmp_mutex 5.1 1_gnu
    - _r-mutex 1.0.0 anacondar_1
    - _sysroot_linux-64_curr_repodata_hack 3 haa98f57_10
    - binutils_impl_linux-64 2.38 h2a08ee3_1
    - binutils_linux-64 2.38.0 hc2dff05_0
    - blas 1.0 openblas
    - bwidget 1.9.11 1
    - bzip2 1.0.8 h7b6447c_0
    - c-ares 1.19.1 h5eee18b_0
    - ca-certificates 2023.08.22 h06a4308_0
    - cairo 1.16.0 hb05425b_5
    - curl 8.4.0 hdbd6064_0
    - expat 2.5.0 h6a678d5_0
    - fontconfig 2.14.1 h4c34cd2_2
    - freetype 2.12.1 h4a9f257_0
    - fribidi 1.0.10 h7b6447c_0
    - gcc_impl_linux-64 11.2.0 h1234567_1
    - gcc_linux-64 11.2.0 h5c386dc_0
    - gfortran_impl_linux-64 11.2.0 h1234567_1
    - gfortran_linux-64 11.2.0 hc2dff05_0
    - glib 2.69.1 he621ea3_2
    - graphite2 1.3.14 h295c915_1
    - gxx_impl_linux-64 11.2.0 h1234567_1
    - gxx_linux-64 11.2.0 hc2dff05_0
    - harfbuzz 4.3.0 hf52aaf7_2
    - icu 73.1 h6a678d5_0
    - jpeg 9e h5eee18b_1
    - kernel-headers_linux-64 3.10.0 h57e8cba_10
    - krb5 1.20.1 h143b758_1
    - ld_impl_linux-64 2.38 h1181459_1
    - lerc 3.0 h295c915_0
    - libcurl 8.4.0 h251f7ec_0
    - libdeflate 1.17 h5eee18b_1
    - libedit 3.1.20221030 h5eee18b_0
    - libev 4.33 h7f8727e_1
    - libffi 3.4.4 h6a678d5_0
    - libgcc-devel_linux-64 11.2.0 h1234567_1
    - libgcc-ng 11.2.0 h1234567_1
    - libgfortran-ng 11.2.0 h00389a5_1
    - libgfortran5 11.2.0 h1234567_1
    - libgomp 11.2.0 h1234567_1
    - libnghttp2 1.57.0 h2d74bed_0
    - libopenblas 0.3.21 h043d6bf_0
    - libpng 1.6.39 h5eee18b_0
    - libssh2 1.10.0 hdbd6064_2
    - libstdcxx-devel_linux-64 11.2.0 h1234567_1
    - libstdcxx-ng 11.2.0 h1234567_1
    - libtiff 4.5.1 h6a678d5_0
    - libuuid 1.41.5 h5eee18b_0
    - libwebp-base 1.3.2 h5eee18b_0
    - libxcb 1.15 h7f8727e_0
    - libxml2 2.10.4 hf1b16e4_1
    - lz4-c 1.9.4 h6a678d5_0
    - make 4.2.1 h1bed415_1
    - ncurses 6.4 h6a678d5_0
    - openssl 3.0.11 h7f8727e_2
    - pango 1.50.7 h05da053_0
    - pcre 8.45 h295c915_0
    - pcre2 10.42 hebb0a14_0
    - pixman 0.40.0 h7f8727e_1
    - r-base 4.3.1 h1ae530e_0
    - r-rcpp 1.0.11 r43h884c59f_0
    - readline 8.2 h5eee18b_0
    - sysroot_linux-64 2.17 h57e8cba_10
    - tk 8.6.12 h1ccaba5_0
    - tktable 2.10 h14c3975_0
    - xz 5.4.2 h5eee18b_0
    - zlib 1.2.13 h5eee18b_0
    - zstd 1.5.5 hc292b87_0
  run:
    - libgcc-ng >=11.2.0
    - libstdcxx-ng >=11.2.0
    - r-base >=4.3,<4.4.0a0
    - r-rcpp
test:
  commands:
    - $R -e "library('metadynminer')"
about:
  home: https://metadynamics.cz/metadynminer/
  license: GPL-3
  license_family: GPL3
  license_file:
    - /workspace/croot/r-metadynminer_1697911574572/_h_env_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_pl/lib/R/share/licenses/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.
extra:
  copy_test_source_files: true
  final: true
  recipe-maintainers:
    - katietz
