# This file created by conda-build 3.12.0
# ------------------------------------------------

package:
    name: chemps2
    version: 1.8.9
source:
    git_rev: d8ac508
    git_url: git@github.com:SebWouters/CheMPS2.git
build:
    ignore_run_exports:
        - libgfortran-ng
    number: 0
    run_exports:
        - chemps2 >=1.8.9,<1.8.10.0a0
    string: h8c3debe_0
requirements:
    build:
        - binutils_impl_linux-64 2.31.1 h6176602_1
        - binutils_linux-64 2.31.1 h6176602_6
        - bzip2 1.0.6 h14c3975_5
        - ca-certificates 2018.12.5 0
        - cmake 3.12.2 h52cb24c_0
        - expat 2.2.6 he6710b0_0
        - gcc_impl_linux-64 7.3.0 habb00fd_1
        - gcc_linux-64 7.3.0 h553295d_6
        - gxx_impl_linux-64 7.3.0 hdf63c60_1
        - gxx_linux-64 7.3.0 h553295d_6
        - krb5 1.16.1 h173b8e3_7
        - libcurl 7.63.0 h20c2e04_1000
        - libedit 3.1.20181209 hc058e9b_0
        - libgcc-ng 8.2.0 hdf63c60_1
        - libssh2 1.8.0 h1ba5d50_4
        - libstdcxx-ng 8.2.0 hdf63c60_1
        - ncurses 6.1 he6710b0_1
        - openssl 1.1.1a h7b6447c_0
        - rhash 1.3.7 h1ba5d50_0
        - tk 8.6.8 hbc83047_0
        - xz 5.2.4 h14c3975_4
        - zlib 1.2.11 h7b6447c_3
    host:
        - blas 1.0 mkl
        - hdf5 1.10.2 hba1933b_1
        - intel-openmp 2019.1 144
        - libgcc-ng 8.2.0 hdf63c60_1
        - libgfortran-ng 7.3.0 hdf63c60_0
        - libstdcxx-ng 8.2.0 hdf63c60_1
        - mkl 2018.0.3 1
        - mkl-devel 2018.0.3 1
        - mkl-include 2018.0.3 1
        - zlib 1.2.11 h7b6447c_3
    run:
        - blas 1.0 mkl
        - hdf5 >=1.10.2,<1.10.3.0a0
        - intel-openmp
        - mkl >=2018.0.3
test:
    commands:
        - test -f $PREFIX/bin/chemps2
        - test -f $PREFIX/lib/libchemps2$SHLIB_EXT
        - ldd -r -u $PREFIX/lib/libchemps2$SHLIB_EXT && return 0
        - ldd -v $PREFIX/lib/libchemps2$SHLIB_EXT
        - conda inspect linkages --show-files --groupby=dependency chemps2
about:
    description: 'CheMPS2 is a scientific library which contains a spin-adapted implementation
        of the density matrix renormalization group (DMRG) for ab initio quantum chemistry.
        This wavefunction method allows to obtain numerical accuracy in active spaces
        beyond the capabilities of full configuration interaction (FCI), and allows
        to extract the 2-, 3-, and 4-particle reduced density matrices (2-, 3- and
        4-RDM) of the active space.

        For general active spaces up to 40 electrons in 40 orbitals can be handled
        with DMRG, and for one-dimensional active spaces up to 100 electrons in 100
        orbitals. The 2-RDM of these active spaces can also be easily extracted, while
        the 3- and 4-RDM are limited to about 28 orbitals.

        When the active space size becomes prohibitively expensive for FCI, DMRG can
        be used to replace the FCI solver in the complete active space self consistent
        field (CASSCF) method and the corresponding complete active space second order
        perturbation theory (CASPT2). The corresponding methods are called DMRG-SCF
        and DMRG-CASPT2, respectively. For DMRG-SCF the active space 2-RDM is required,
        and for DMRG-CASPT2 the active space 4-RDM.

        CheMPS2 is designed for high-performance computers, with a hybrid parallelization
        for mixed distributed and shared memory architectures, realized with the Message
        Passing Interface (MPI) and the Open Multi-Processing (OpenMP) API.

        The CheMPS2 library can be interfaced with quantum chemistry codes which can
        handle R(O)HF calculations and molecular orbital matrix elements. This has
        been done for psi4 and pyscf, as described in the user manual. Usage of the
        library is illustrated in the c++ and python tests.

        The CheMPS2 binary allows to perform DMRG-SCF and DMRG-CASPT2 calculations
        based on input files. Molecular orbital matrix elements should then be provided
        in FCIDUMP format. Usage of the binary is illustrated in the binary example.

        '
    dev_url: http://github.com/SebWouters/CheMPS2
    doc_source_url: https://github.com/SebWouters/CheMPS2/tree/master/sphinx
    doc_url: http://sebwouters.github.io/CheMPS2/index.html
    home: http://sebwouters.github.io/CheMPS2
    license: GPL-2.0+
    license_family: GPL
    license_url: https://opensource.org/licenses/GPL-2.0
    summary: S. Wouters' spin-adapted implementation of DMRG for ab initio quantum
        chemistry
extra:
    copy_test_source_files: true
    final: true
