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https://github.com/open-quantum-platform/openqp

The main repository of Open Quantum Platform (OpenQP) maintained by Choi Group at KNU.

https://github.com/open-quantum-platform/openqp

Science Score: 49.0%

This score indicates how likely this project is to be science-related based on various indicators:

  • ○
    CITATION.cff file
  • ✓
    codemeta.json file
    Found codemeta.json file
  • ✓
    .zenodo.json file
    Found .zenodo.json file
  • ✓
    DOI references
    Found 23 DOI reference(s) in README
  • ✓
    Academic publication links
    Links to: acs.org
  • ○
    Academic email domains
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (13.1%) to scientific vocabulary

Keywords

abinitio chemistry conical-intersection dft diradical dynamic-nondynamic-correlation mixed-reference molecular-dynamics molecular-modeling mrsf-tddft pyoqp quantum strong-correlation tddft
Last synced: 5 months ago · JSON representation

Repository

The main repository of Open Quantum Platform (OpenQP) maintained by Choi Group at KNU.

Basic Info
  • Host: GitHub
  • Owner: Open-Quantum-Platform
  • License: other
  • Language: Fortran
  • Default Branch: main
  • Homepage: https://www.openqp.org
  • Size: 41 MB
Statistics
  • Stars: 38
  • Watchers: 7
  • Forks: 13
  • Open Issues: 9
  • Releases: 1
Topics
abinitio chemistry conical-intersection dft diradical dynamic-nondynamic-correlation mixed-reference molecular-dynamics molecular-modeling mrsf-tddft pyoqp quantum strong-correlation tddft
Created over 1 year ago · Last pushed 6 months ago
Metadata Files
Readme License

README.md

Open Quantum Platform: OpenQP

Open Quantum Platform (OpenQP) is a quantum chemical platform featuring cutting-edge capabilities like Mixed-Reference Spin-Flip (MRSF)-TDDFT with an emphasis on open-source ecosystem.

Key Features

  • Autonomous Modules of Quantum Chemistry Theories for Easy Interoperability
  • Flexible prototyping through a Python wrapper, PyOQP
  • Ground and Excited State Properties by MRSF-TDDFT
  • Nonadiabatic Coupling based on TLF Technology using MRSF-TDDFT
  • New Exchange-Correlation Functionals of DTCAM series for MRSF-TDDFT
  • Ground State Properties by HF and DFT theories
  • Geometry Optimization, Transition State Search, and Conical Intersection Search by SciPy and DL-Find
  • PyRAI2MD Integration to support Artificial Intelligence Ab Initio Molecular Dynamics
  • LibXC Integration to support a variety of exchange-correlation functionals
  • basissetexchange Integration to support a variety of basis sets
  • libecpint Integration to support a variety of Effective Core Potentials
  • Support for Molden File Format for visualization, compatible with many graphic software tools
  • DFT-D4 Dispersion Correction
  • OpenMP and MPI Parallelization and BLAS/LAPACK Optimization for high performance

Upcoming Features

Quickstart

  • Ready to Use Docker Image of openqp/openqp
  • Building from Source Files Using the Instructions Below.

Requirements

  • GCC, G++, Gfortran: Version >= 8
  • CMake: Version >= 3.25
  • cffi: Perform pip install cffi
  • ninja (optional)
  • MPI Library: OpenMPI For MPI Support. Consult detailed documentation for other MPI libraries

Download the Source Files

bash git clone https://github.com/Open-Quantum-Platform/openqp.git

Compile

OpenMP Support

bash cd openqp cmake -B build -G Ninja -DUSE_LIBINT=OFF -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DCMAKE_Fortran_COMPILER=gfortran -DCMAKE_INSTALL_PREFIX=. -DENABLE_OPENMP=ON -DLINALG_LIB_INT64=OFF ninja -C build install cd pyoqp pip install .

OpenMP and MPI Support

bash cd openqp cmake -B build -G Ninja -DUSE_LIBINT=OFF -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DCMAKE_Fortran_COMPILER=mpif90 -DCMAKE_INSTALL_PREFIX=. -DENABLE_OPENMP=ON -DLINALG_LIB_INT64=OFF -DENABLE_MPI=ON ninja -C build install cd pyoqp pip install .

OpenMP and MPI Support using make

bash cd openqp cmake -B build -DUSE_LIBINT=OFF -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DCMAKE_Fortran_COMPILER=mpif90 -DCMAKE_INSTALL_PREFIX=. -DENABLE_OPENMP=ON -DLINALG_LIB_INT64=OFF -DENABLE_MPI=ON make -C build install cd pyoqp pip install .

  • Use -DUSE_LIBINT=ON to replace the default ERI based on Rys Quadrature with libint.
  • Use -DLINALG_LIB_INT64=OFF to ensure compatibility with third-party software like libdlfind compiled with 32-bit BLAS.

Environmental Settings

bash export OPENQP_ROOT=/path/to/openqp # Path to the Root of openqp export OMP_NUM_THREADS=4 # The number of cores to be used for OpenMP runs export LD_LIBRARY_PATH=$OPENQP_ROOT/lib:$LD_LIBRARY_PATH

Special Environmental Settings for MKL Math Library:

bash export MKL_INTERFACE_LAYER="@_MKL_INTERFACE_LAYER@" export MKL_THREADING_LAYER=SEQUENTIAL

Test

bash openqp --run_tests all # Run all tests from all folders in examples

Run

For OpenMP or sequential run:

bash openqp any_example_file.inp

For OpenMP and MPI run:

bash mpirun -np number_of_mpi openqp any_example_file.inp

Detailed Documentation

For more in-depth information, visit: - OpenQP Documentation

Input Generator

Easily create input files for OpenQP using our Web-based Input Generator.

Citing OpenQP

If you use OpenQP in your research, please cite the following papers:

Contributors

See the separate LICENSE file.

Owner

  • Name: Open Quantum Platform
  • Login: Open-Quantum-Platform
  • Kind: organization
  • Email: cheolho.choi@gmail.com

Building Next-Gen Quantum SW

GitHub Events

Total
  • Fork event: 9
  • Create event: 19
  • Commit comment event: 1
  • Release event: 1
  • Issues event: 40
  • Watch event: 33
  • Delete event: 13
  • Issue comment event: 101
  • Push event: 55
  • Pull request review comment event: 15
  • Pull request review event: 27
  • Pull request event: 83
  • Gollum event: 81
Last Year
  • Fork event: 9
  • Create event: 19
  • Commit comment event: 1
  • Release event: 1
  • Issues event: 40
  • Watch event: 33
  • Delete event: 13
  • Issue comment event: 101
  • Push event: 55
  • Pull request review comment event: 15
  • Pull request review event: 27
  • Pull request event: 83
  • Gollum event: 81

Issues and Pull Requests

Last synced: 6 months ago

All Time
  • Total issues: 23
  • Total pull requests: 55
  • Average time to close issues: about 1 month
  • Average time to close pull requests: 1 day
  • Total issue authors: 14
  • Total pull request authors: 8
  • Average comments per issue: 1.65
  • Average comments per pull request: 0.55
  • Merged pull requests: 41
  • Bot issues: 0
  • Bot pull requests: 0
Past Year
  • Issues: 23
  • Pull requests: 52
  • Average time to close issues: about 1 month
  • Average time to close pull requests: 1 day
  • Issue authors: 14
  • Pull request authors: 8
  • Average comments per issue: 1.65
  • Average comments per pull request: 0.58
  • Merged pull requests: 38
  • Bot issues: 0
  • Bot pull requests: 0
View more stats
Top Authors
Issue Authors
  • aka-Marlen (4)
  • foxtran (3)
  • stecrespi (2)
  • f807494659-stack (2)
  • Kruikie349 (2)
  • karmachoi (2)
  • bh-hwang (1)
  • amandaarcidiacono (1)
  • sunqm (1)
  • JornSteen (1)
  • lijingbai2009 (1)
  • kgururangan (1)
  • wangxiancao (1)
  • 1234zou (1)
Pull Request Authors
  • Alireza-Lashkaripour (23)
  • mohsenkor (11)
  • lijingbai2009 (7)
  • foxtran (6)
  • ConstLike (3)
  • karmachoi (3)
  • huixrotllant (1)
  • Woozino (1)
Top Labels
Issue Labels
Pull Request Labels
feature (4) enhancement (4) documentation (1)

Packages

  • Total packages: 1
  • Total downloads:
    • pypi 27 last-month
  • Total dependent packages: 0
  • Total dependent repositories: 0
  • Total versions: 1
  • Total maintainers: 1
pypi.org: openqp

Python bindings for the Open Quantum Platform (Fortran core + Python wrapper)

  • Versions: 1
  • Dependent Packages: 0
  • Dependent Repositories: 0
  • Downloads: 27 Last month
Rankings
Dependent packages count: 8.9%
Average: 29.6%
Dependent repos count: 50.3%
Maintainers (1)
OpenQP_pip
Last synced: 6 months ago

Dependencies

pyoqp/setup.py pypi
  • cffi >=1.16.0
  • dftd4 >=3.5.0
  • libdlfind >=0.0.3
  • numpy >=1.20.0
  • scipy >=1.10.0
.github/workflows/docker-build.yml actions
  • actions/checkout v4 composite
  • docker/setup-buildx-action v3 composite
  • docker/setup-qemu-action v3 composite
Dockerfile docker
  • ubuntu 20.04 build
.github/workflows/CI.yml actions
  • actions/checkout v4 composite
  • actions/setup-python v5 composite
pyoqp/requirements.txt pypi
  • cffi ==1.16.0
  • libdlfind ==0.0.3
  • mpi4py >=4.0.0
  • numpy >=1.20.0
  • scipy >=1.10.0