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diff --git a/python-block2.spec b/python-block2.spec new file mode 100644 index 0000000..16ce62d --- /dev/null +++ b/python-block2.spec @@ -0,0 +1,176 @@ +%global _empty_manifest_terminate_build 0 +Name: python-block2 +Version: 0.5.1 +Release: 1 +Summary: An efficient MPO implementation of DMRG for quantum chemistry. +License: LICENSE +URL: https://github.com/block-hczhai/block2-preview +Source0: https://mirrors.nju.edu.cn/pypi/web/packages/d2/23/a9e184d120109bdf784d396d4c6ddad47918934041e6d21ff90c800ade6c/block2-0.5.1.tar.gz +BuildArch: noarch + +Requires: python3-numpy +Requires: python3-cmake +Requires: python3-scipy +Requires: python3-psutil +Requires: python3-pybind11 + +%description +The block2 code provides an efficient highly scalable +implementation of the Density Matrix Renormalization Group (DMRG) for quantum chemistry, +based on Matrix Product Operator (MPO) formalism. +The block2 code is developed as an improved version of [StackBlock](https://sanshar.github.io/Block/), +where the low-level structure of the code has been completely rewritten. +The block2 code is developed and maintained in Garnet Chan group at Caltech. +Main contributors: +* Huanchen Zhai [@hczhai](https://github.com/hczhai): DMRG and parallelization +* Henrik R. Larsson [@h-larsson](https://github.com/h-larsson): DMRG-MRCI/MRPT, large site, Green's function in frequency and time for finite temp. +* Seunghoon Lee [@seunghoonlee89](https://github.com/seunghoonlee89): Stochastic perturbative DMRG +* Zhi-Hao Cui [@zhcui](https://github.com/zhcui): User interface +If you find this package useful for your scientific research, please cite the work as: + - Zhai, H., Chan, G. K. Low communication high performance ab initio density matrix renormalization group algorithms. *The Journal of Chemical Physics* 2021, **154**, 224116, doi: [10.1063/5.0050902](https://doi.org/10.1063/5.0050902). +For the large site code, please cite + - Larsson, H. R., Zhai, H., Gunst, K., Chan, G. K. L. Matrix product states with large sites. *Journal of Chemical Theory and Computation* 2022, **18**, 749-762, doi: [10.1021/acs.jctc.1c00957](https://doi.org/10.1021/acs.jctc.1c00957). +You can find a bibtex file in `CITATIONS.bib`. +One can install ``block2`` using ``pip``: +* OpenMP-only version (no MPI dependence) + pip install block2 +* Hybrid openMP/MPI version (requiring openMPI 4.0.x and ``mpi4py`` based on the same openMPI library installed) + pip install block2-mpi +* Binary format is prepared via ``pip`` for python 3.6, 3.7, 3.8, and 3.9 with macOS (no-MPI) or Linux (no-MPI/openMPI). If these binaries have some problems, you can use the ``--no-binary`` option of ``pip`` to force building from source (for example, ``pip install block2 --no-binary block2``). +* One should only install one of ``block2`` and ``block2-mpi``. ``block2-mpi`` covers all features in ``block2``, but its dependence on mpi library can sometimes be difficult to deal with. Some guidance for resolving environment problems can be found in issue [#7](https://github.com/block-hczhai/block2-preview/issues/7) and [here](https://block2.readthedocs.io/en/latest/user/installation.html#installation-with-anaconda). +* To install the most recent development version, use: + pip install block2==<version> --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ + pip install block2-mpi==<version> --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ + where ``<version>`` can be some development version number like ``0.5.1rc14``. +To run a DMRG calculation using the cmmand line interface, please use the following command: + block2main dmrg.conf > dmrg.out +where ``dmrg.conf`` is the ``StackBlock`` style input file and ``dmrg.out`` contains the outputs. +For DMRGSCF calculation, please have a look at the [documentation](https://block2.readthedocs.io/en/latest/user/dmrg-scf.html). +Documentation: https://block2.readthedocs.io/en/latest/ +Tutorial (python interface): https://block2.readthedocs.io/en/latest/tutorial/hubbard.html +Source code: https://github.com/block-hczhai/block2-preview + +%package -n python3-block2 +Summary: An efficient MPO implementation of DMRG for quantum chemistry. +Provides: python-block2 +BuildRequires: python3-devel +BuildRequires: python3-setuptools +BuildRequires: python3-pip +%description -n python3-block2 +The block2 code provides an efficient highly scalable +implementation of the Density Matrix Renormalization Group (DMRG) for quantum chemistry, +based on Matrix Product Operator (MPO) formalism. +The block2 code is developed as an improved version of [StackBlock](https://sanshar.github.io/Block/), +where the low-level structure of the code has been completely rewritten. +The block2 code is developed and maintained in Garnet Chan group at Caltech. +Main contributors: +* Huanchen Zhai [@hczhai](https://github.com/hczhai): DMRG and parallelization +* Henrik R. Larsson [@h-larsson](https://github.com/h-larsson): DMRG-MRCI/MRPT, large site, Green's function in frequency and time for finite temp. +* Seunghoon Lee [@seunghoonlee89](https://github.com/seunghoonlee89): Stochastic perturbative DMRG +* Zhi-Hao Cui [@zhcui](https://github.com/zhcui): User interface +If you find this package useful for your scientific research, please cite the work as: + - Zhai, H., Chan, G. K. Low communication high performance ab initio density matrix renormalization group algorithms. *The Journal of Chemical Physics* 2021, **154**, 224116, doi: [10.1063/5.0050902](https://doi.org/10.1063/5.0050902). +For the large site code, please cite + - Larsson, H. R., Zhai, H., Gunst, K., Chan, G. K. L. Matrix product states with large sites. *Journal of Chemical Theory and Computation* 2022, **18**, 749-762, doi: [10.1021/acs.jctc.1c00957](https://doi.org/10.1021/acs.jctc.1c00957). +You can find a bibtex file in `CITATIONS.bib`. +One can install ``block2`` using ``pip``: +* OpenMP-only version (no MPI dependence) + pip install block2 +* Hybrid openMP/MPI version (requiring openMPI 4.0.x and ``mpi4py`` based on the same openMPI library installed) + pip install block2-mpi +* Binary format is prepared via ``pip`` for python 3.6, 3.7, 3.8, and 3.9 with macOS (no-MPI) or Linux (no-MPI/openMPI). If these binaries have some problems, you can use the ``--no-binary`` option of ``pip`` to force building from source (for example, ``pip install block2 --no-binary block2``). +* One should only install one of ``block2`` and ``block2-mpi``. ``block2-mpi`` covers all features in ``block2``, but its dependence on mpi library can sometimes be difficult to deal with. Some guidance for resolving environment problems can be found in issue [#7](https://github.com/block-hczhai/block2-preview/issues/7) and [here](https://block2.readthedocs.io/en/latest/user/installation.html#installation-with-anaconda). +* To install the most recent development version, use: + pip install block2==<version> --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ + pip install block2-mpi==<version> --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ + where ``<version>`` can be some development version number like ``0.5.1rc14``. +To run a DMRG calculation using the cmmand line interface, please use the following command: + block2main dmrg.conf > dmrg.out +where ``dmrg.conf`` is the ``StackBlock`` style input file and ``dmrg.out`` contains the outputs. +For DMRGSCF calculation, please have a look at the [documentation](https://block2.readthedocs.io/en/latest/user/dmrg-scf.html). +Documentation: https://block2.readthedocs.io/en/latest/ +Tutorial (python interface): https://block2.readthedocs.io/en/latest/tutorial/hubbard.html +Source code: https://github.com/block-hczhai/block2-preview + +%package help +Summary: Development documents and examples for block2 +Provides: python3-block2-doc +%description help +The block2 code provides an efficient highly scalable +implementation of the Density Matrix Renormalization Group (DMRG) for quantum chemistry, +based on Matrix Product Operator (MPO) formalism. +The block2 code is developed as an improved version of [StackBlock](https://sanshar.github.io/Block/), +where the low-level structure of the code has been completely rewritten. +The block2 code is developed and maintained in Garnet Chan group at Caltech. +Main contributors: +* Huanchen Zhai [@hczhai](https://github.com/hczhai): DMRG and parallelization +* Henrik R. Larsson [@h-larsson](https://github.com/h-larsson): DMRG-MRCI/MRPT, large site, Green's function in frequency and time for finite temp. +* Seunghoon Lee [@seunghoonlee89](https://github.com/seunghoonlee89): Stochastic perturbative DMRG +* Zhi-Hao Cui [@zhcui](https://github.com/zhcui): User interface +If you find this package useful for your scientific research, please cite the work as: + - Zhai, H., Chan, G. K. Low communication high performance ab initio density matrix renormalization group algorithms. *The Journal of Chemical Physics* 2021, **154**, 224116, doi: [10.1063/5.0050902](https://doi.org/10.1063/5.0050902). +For the large site code, please cite + - Larsson, H. R., Zhai, H., Gunst, K., Chan, G. K. L. Matrix product states with large sites. *Journal of Chemical Theory and Computation* 2022, **18**, 749-762, doi: [10.1021/acs.jctc.1c00957](https://doi.org/10.1021/acs.jctc.1c00957). +You can find a bibtex file in `CITATIONS.bib`. +One can install ``block2`` using ``pip``: +* OpenMP-only version (no MPI dependence) + pip install block2 +* Hybrid openMP/MPI version (requiring openMPI 4.0.x and ``mpi4py`` based on the same openMPI library installed) + pip install block2-mpi +* Binary format is prepared via ``pip`` for python 3.6, 3.7, 3.8, and 3.9 with macOS (no-MPI) or Linux (no-MPI/openMPI). If these binaries have some problems, you can use the ``--no-binary`` option of ``pip`` to force building from source (for example, ``pip install block2 --no-binary block2``). +* One should only install one of ``block2`` and ``block2-mpi``. ``block2-mpi`` covers all features in ``block2``, but its dependence on mpi library can sometimes be difficult to deal with. Some guidance for resolving environment problems can be found in issue [#7](https://github.com/block-hczhai/block2-preview/issues/7) and [here](https://block2.readthedocs.io/en/latest/user/installation.html#installation-with-anaconda). +* To install the most recent development version, use: + pip install block2==<version> --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ + pip install block2-mpi==<version> --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ + where ``<version>`` can be some development version number like ``0.5.1rc14``. +To run a DMRG calculation using the cmmand line interface, please use the following command: + block2main dmrg.conf > dmrg.out +where ``dmrg.conf`` is the ``StackBlock`` style input file and ``dmrg.out`` contains the outputs. +For DMRGSCF calculation, please have a look at the [documentation](https://block2.readthedocs.io/en/latest/user/dmrg-scf.html). +Documentation: https://block2.readthedocs.io/en/latest/ +Tutorial (python interface): https://block2.readthedocs.io/en/latest/tutorial/hubbard.html +Source code: https://github.com/block-hczhai/block2-preview + +%prep +%autosetup -n block2-0.5.1 + +%build +%py3_build + +%install +%py3_install +install -d -m755 %{buildroot}/%{_pkgdocdir} +if [ -d doc ]; then cp -arf doc %{buildroot}/%{_pkgdocdir}; fi +if [ -d docs ]; then cp -arf docs %{buildroot}/%{_pkgdocdir}; fi +if [ -d example ]; then cp -arf example %{buildroot}/%{_pkgdocdir}; fi +if [ -d examples ]; then cp -arf examples %{buildroot}/%{_pkgdocdir}; fi +pushd %{buildroot} +if [ -d usr/lib ]; then + find usr/lib -type f -printf "/%h/%f\n" >> filelist.lst +fi +if [ -d usr/lib64 ]; then + find usr/lib64 -type f -printf "/%h/%f\n" >> filelist.lst +fi +if [ -d usr/bin ]; then + find usr/bin -type f -printf "/%h/%f\n" >> filelist.lst +fi +if [ -d usr/sbin ]; then + find usr/sbin -type f -printf "/%h/%f\n" >> filelist.lst +fi +touch doclist.lst +if [ -d usr/share/man ]; then + find usr/share/man -type f -printf "/%h/%f.gz\n" >> doclist.lst +fi +popd +mv %{buildroot}/filelist.lst . +mv %{buildroot}/doclist.lst . + +%files -n python3-block2 -f filelist.lst +%dir %{python3_sitelib}/* + +%files help -f doclist.lst +%{_docdir}/* + +%changelog +* Fri May 05 2023 Python_Bot <Python_Bot@openeuler.org> - 0.5.1-1 +- Package Spec generated |