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%global _empty_manifest_terminate_build 0
Name: python-block2-mpi
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.aliyun.com/pypi/web/packages/ca/dc/d963ac65cd3b8803dd1804fe2ed05c1e71dcc99a7f3d3dea5a125effa6a0/block2-mpi-0.5.1.tar.gz
BuildArch: noarch
Requires: python3-mkl
Requires: python3-numpy
Requires: python3-scipy
Requires: python3-psutil
%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-mpi
Summary: An efficient MPO implementation of DMRG for quantum chemistry.
Provides: python-block2-mpi
BuildRequires: python3-devel
BuildRequires: python3-setuptools
BuildRequires: python3-pip
%description -n python3-block2-mpi
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-mpi
Provides: python3-block2-mpi-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-mpi-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-mpi -f filelist.lst
%dir %{python3_sitelib}/*
%files help -f doclist.lst
%{_docdir}/*
%changelog
* Thu Jun 08 2023 Python_Bot <Python_Bot@openeuler.org> - 0.5.1-1
- Package Spec generated
|
