# This file created by conda-build 3.24.0
# meta.yaml template originally from:
# /opt/recipe, last modified Thu Jun  8 08:59:56 2023
# ------------------------------------------------

package:
  name: pmx_biobb
  version: 3.0.3
source:
  sha256: 09f90d49519ccfdc1b60aa83d38ca2c32a038133416a5bf4043ecd80b5886db0
  url: https://pypi.io/packages/source/p/pmx_biobb/pmx_biobb-3.0.3.tar.gz
build:
  entry_points:
    - pmx = pmx.scripts.cli:entry_point
  number: '0'
  script: /opt/conda/conda-bld/pmx_biobb_1686215119273/_h_env_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_pla/bin/python
    -m pip install . --no-deps --ignore-installed --no-cache-dir -vvv
  string: py311h8537716_0
requirements:
  build:
    - _libgcc_mutex 0.1 conda_forge
    - _openmp_mutex 4.5 2_gnu
    - binutils_impl_linux-64 2.39 he00db2b_1
    - binutils_linux-64 2.39 h5fc0e48_13
    - gcc_impl_linux-64 12.2.0 hcc96c02_19
    - gcc_linux-64 12.2.0 h4798a0e_13
    - gfortran_impl_linux-64 12.2.0 h55be85b_19
    - gfortran_linux-64 12.2.0 h307d370_13
    - gxx_impl_linux-64 12.2.0 hcc96c02_19
    - gxx_linux-64 12.2.0 hb41e900_13
    - kernel-headers_linux-64 2.6.32 he073ed8_15
    - ld_impl_linux-64 2.39 hcc3a1bd_1
    - libgcc-devel_linux-64 12.2.0 h3b97bd3_19
    - libgcc-ng 13.1.0 he5830b7_0
    - libgfortran5 13.1.0 h15d22d2_0
    - libgomp 13.1.0 he5830b7_0
    - libsanitizer 12.2.0 h46fd767_19
    - libstdcxx-devel_linux-64 12.2.0 h3b97bd3_19
    - libstdcxx-ng 13.1.0 hfd8a6a1_0
    - make 4.3 hd18ef5c_1
    - sysroot_linux-64 2.12 he073ed8_15
  host:
    - _libgcc_mutex 0.1 conda_forge
    - _openmp_mutex 4.5 2_gnu
    - brotli 1.0.9 h166bdaf_8
    - brotli-bin 1.0.9 h166bdaf_8
    - bzip2 1.0.8 h7f98852_4
    - ca-certificates 2023.5.7 hbcca054_0
    - certifi 2023.5.7 pyhd8ed1ab_0
    - charset-normalizer 3.1.0 pyhd8ed1ab_0
    - idna 3.4 pyhd8ed1ab_0
    - ld_impl_linux-64 2.40 h41732ed_0
    - libblas 3.9.0 17_linux64_openblas
    - libbrotlicommon 1.0.9 h166bdaf_8
    - libbrotlidec 1.0.9 h166bdaf_8
    - libbrotlienc 1.0.9 h166bdaf_8
    - libcblas 3.9.0 17_linux64_openblas
    - libexpat 2.5.0 hcb278e6_1
    - libffi 3.4.2 h7f98852_5
    - libgcc-ng 13.1.0 he5830b7_0
    - libgfortran-ng 13.1.0 h69a702a_0
    - libgfortran5 13.1.0 h15d22d2_0
    - libgomp 13.1.0 he5830b7_0
    - liblapack 3.9.0 17_linux64_openblas
    - libnsl 2.0.0 h7f98852_0
    - libopenblas 0.3.23 pthreads_h80387f5_0
    - libsqlite 3.42.0 h2797004_0
    - libstdcxx-ng 13.1.0 hfd8a6a1_0
    - libuuid 2.38.1 h0b41bf4_0
    - libzlib 1.2.13 h166bdaf_4
    - ncurses 6.4 hcb278e6_0
    - numpy 1.24.3 py311h64a7726_0
    - openssl 3.1.1 hd590300_1
    - packaging 23.1 pyhd8ed1ab_0
    - pip 23.1.2 pyhd8ed1ab_0
    - platformdirs 3.5.1 pyhd8ed1ab_0
    - pooch 1.7.0 pyha770c72_3
    - pysocks 1.7.1 pyha2e5f31_6
    - python 3.11.3 h2755cc3_0_cpython
    - python_abi 3.11 3_cp311
    - readline 8.2 h8228510_1
    - requests 2.31.0 pyhd8ed1ab_0
    - scipy 1.10.1 py311h64a7726_3
    - setuptools 67.7.2 pyhd8ed1ab_0
    - tk 8.6.12 h27826a3_0
    - typing-extensions 4.6.3 hd8ed1ab_0
    - typing_extensions 4.6.3 pyha770c72_0
    - tzdata 2023c h71feb2d_0
    - urllib3 2.0.3 pyhd8ed1ab_0
    - wheel 0.40.0 pyhd8ed1ab_0
    - xz 5.2.6 h166bdaf_0
  run:
    - libgcc-ng >=12
    - libgfortran-ng
    - libgfortran5 >=12.2.0
    - libstdcxx-ng >=12
    - python >=3.11,<3.12.0a0
    - python_abi 3.11.* *_cp311
    - scipy
test:
  commands:
    - pmx -v
about:
  description: "pmx: alchemistry in gromacs\n===========================\n\n|build|\
    \ |cov|\n\n**Warning:** this is a development version of ``pmx``, it is not stable\
    \ or reliable yet. You are welcome to\ntry/test it and provide feedback, but use\
    \ at your own risk. The current stable version of ``pmx`` can\nbe found in the\
    \ master branch: https://github.com/deGrootLab/pmx\n\n``pmx`` is a python library\
    \ that allows users to setup and analyse molecular\ndynamics simulations with\
    \ the `Gromacs <http://gromacs.org>`_ package.\nAmong its main features are the\
    \ setup and analysis of alchemical free energy\ncalculations for protein, nucleic\
    \ acid, and small molecule mutations.\n\nhttps://degrootlab.github.io/pmx/\n\n\
    Citations\n---------\n``pmx`` is a research software. If you make use of it in\
    \ scientific publications, please cite the following papers::\n\n    @article{Gapsys2015pmx,\n\
    \        title = {pmx: Automated protein structure and topology\n        generation\
    \ for alchemical perturbations},\n        author = {Gapsys, Vytautas and Michielssens,\
    \ Servaas\n        and Seeliger, Daniel and de Groot, Bert L.},\n        journal\
    \ = {Journal of Computational Chemistry},\n        volume = {36},\n        number\
    \ = {5},\n        pages = {348--354},\n        year = {2015},\n        doi = {10.1002/jcc.23804}\n\
    \    }\n\n    @article{Seeliger2010pmx,\n        title = {Protein Thermostability\
    \ Calculations Using\n        Alchemical Free Energy Simulations},\n        author\
    \ = {Seeliger, Daniel and de Groot, Bert L.},\n        journal = {Biophysical\
    \ Journal},\n        volume = {98},\n        number = {10},\n        pages = {2309--2316},\n\
    \        year = {2010},\n        doi = {10.1016/j.bpj.2010.01.051}\n    }\n\n\n\
    License\n-------\n``pmx`` is licensed under the GNU Lesser General Public License\
    \ v3.0 (LGPL v3).\n\n.. |build| image:: https://travis-ci.org/deGrootLab/pmx.svg?branch=master\n\
    \    :alt: Build Status\n    :scale: 100%\n    :target: https://travis-ci.org/deGrootLab/pmx\n\
    \n.. |cov| image:: https://codecov.io/gh/deGrootLab/pmx/branch/develop/graph/badge.svg\n\
    \    :alt: Code coverage\n    :scale: 100%\n    :target: https://codecov.io/gh/deGrootLab/pmx\n\
    \n\n"
  dev_url: ''
  doc_url: ''
  home: https://github.com/deGrootLab/pmx/tree/develop
  license: GNU General Public License (GPL)
  license_family: LGPL
  license_file: ''
  summary: Toolkit for free-energy calculation setup/analysis and biomolecular structure
    handling
extra:
  copy_test_source_files: true
  final: true
  recipe-maintainers: ''
