mpqc
The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
Science Score: 41.0%
This score indicates how likely this project is to be science-related based on various indicators:
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✓CITATION.cff file
Found CITATION.cff file -
○codemeta.json file
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○.zenodo.json file
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✓DOI references
Found 2 DOI reference(s) in README -
○Academic publication links
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✓Committers with academic emails
17 of 62 committers (27.4%) from academic institutions -
○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (13.3%) to scientific vocabulary
Keywords from Contributors
Repository
The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
Basic Info
- Host: GitHub
- Owner: ValeevGroup
- Language: C++
- Default Branch: master
- Size: 347 MB
Statistics
- Stars: 71
- Watchers: 25
- Forks: 25
- Open Issues: 5
- Releases: 0
Metadata Files
README.md
Synopsis
The Massively Parallel Quantum Chemistry (MPQC) platform is a research package for ab initio simulation of the electronic structure of molecules and periodic solids. The current (4th) version of the package, sometimes referred to as MPQC4, is a modern reenvisioning of the conceptual design of the original MPQC platform using the massively-parallel tensor framework TiledArray, distributed task-based programming model and runtime MADWorld, and the Gaussian integrals library Libint.
Developers
MPQC is developed by the Valeev Group at Virginia Tech.
License
MPQC is freely available under the terms of the GPL v3+ licence. See the the included LICENSE file for details. If you are interested in using MPQC under different licensing terms, please contact us.
How to Cite
See the CITATION file for the recommended citation.
The development of electronic structure methods in MPQC is partially described in the following publications: * Cannada A. Lewis , Justus A. Calvin , and Edward F. Valeev, "Clustered Low-Rank Tensor Format: Introduction and Application to Fast Construction of Hartree-Fock Exchange.", J. Chem. Theor. Comp., DOI 10.1021/acs.jctc.6b00884; * Chong Peng, Justus A. Calvin, Fabijan Pavosevic, Jinmei Zhang, and Edward F. Valeev, "Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Singles and Doubles Using TiledArray Framework.", J. Phys. Chem. A, DOI 10.1021/acs.jpca.6b10150.
Performance
Excellent strong scaling performance of the electronic structure methods in MPQC is demonstrated below for the coupled-cluster singles and doubles (CCSD) wave function solver. Parallel speed-up of 1 iteration of CCSD solver for uracil trimer in 6-31G* AO basis was measured on "BlueRidge" cluster at Virginia Tech (wall time on 1 16-core node = 1290 sec):
This figure was obtained with the help of an allocation from Advanced Research Computing at Virginia Tech.
Acknowledgements
Development of MPQC and its key components is made possible by past and present contributions from the National Science Foundation (awards CHE-0847295, CHE-0741927, OCI-1047696, CHE-1362655, ACI-1450262, and ACI-1550456), the Alfred P. Sloan Foundation, the Camille and Henry Dreyfus Foundation, the Department of Energy Exascale Computing Project (NWChemEx subproject), and the Department of Energy INCITE Program.
Owner
- Name: Valeev Group
- Login: ValeevGroup
- Kind: organization
- Email: efv@vt.edu
- Location: Virginia Tech
- Website: valeevgroup.github.io
- Repositories: 28
- Profile: https://github.com/ValeevGroup
Citation (CITATION)
CITING RESULTS PRODUCED WITH MPQC If you publish results using MPQC, please cite it using: An unmodified standard release: The Massively Parallel Quantum Chemistry Program (MPQC), Version 4.0.0-beta.1, Chong Peng, Cannada Lewis, Xiao Wang, Marjory Clement, Fabijan Pavosevic, Jinmei Zhang, Varun Rishi, Nakul Teke, Karl Pierce, Justus Calvin, Joseph Kenny, Edward Seidl, Curtis Janssen, Edward Valeev, http://github.com/ValeevGroup/mpqc. A modified release: The Massively Parallel Quantum Chemistry Program (MPQC), Version 4.0.0-beta.1, Chong Peng, Cannada Lewis, Xiao Wang, Marjory Clement, Fabijan Pavosevic, Jinmei Zhang, Varun Rishi, Nakul Teke, Karl Pierce, Justus Calvin, Joseph Kenny, Edward Seidl, Curtis Janssen, Edward Valeev, http://github.com/ValeevGroup/mpqc. Modified by <Author1>, <Author2>, and <Author3>, <Institution>, <Location>, <Year>. Also, please include the scientific citations for the methods and basis sets you use.
GitHub Events
Total
- Watch event: 7
- Fork event: 1
Last Year
- Watch event: 7
- Fork event: 1
Committers
Last synced: over 2 years ago
Top Committers
| Name | Commits | |
|---|---|---|
| cljanss@0fb12191-db4b-0410-8866-e78deaee71e5 | c****s@0****5 | 2,161 |
| Eduard Valeyev | e****d@v****t | 1,154 |
| etseidl@0fb12191-db4b-0410-8866-e78deaee71e5 | e****l@0****5 | 1,067 |
| Chong Peng | p****0@v****u | 973 |
| drewlewis | d****0@v****u | 822 |
| Eduard Valeyev | e****v@g****m | 758 |
| evaleev@0fb12191-db4b-0410-8866-e78deaee71e5 | e****v@0****5 | 650 |
| Xiao Wang | x****2@g****m | 312 |
| David Hollman | d****n@g****m | 208 |
| valeev@0fb12191-db4b-0410-8866-e78deaee71e5 | v****v@0****5 | 177 |
| jpkenny@0fb12191-db4b-0410-8866-e78deaee71e5 | j****y@0****5 | 169 |
| Marjory Clement | m****t@c****t | 169 |
| lkong | l****g@g****m | 129 |
| Jinmei Zhang | j****g@v****u | 111 |
| Andrey Asadchev | a****v@g****m | 107 |
| tshiozaki@0fb12191-db4b-0410-8866-e78deaee71e5 | t****i@0****5 | 67 |
| ibniels@0fb12191-db4b-0410-8866-e78deaee71e5 | i****s@0****5 | 53 |
| fabijan5 | f****n@v****u | 52 |
| mlleinin@0fb12191-db4b-0410-8866-e78deaee71e5 | m****n@0****5 | 50 |
| lkong@0fb12191-db4b-0410-8866-e78deaee71e5 | l****g@0****5 | 30 |
| Karl Pierce | k****e@K****l | 29 |
| varun rishi | r****r@g****m | 20 |
| None@0fb12191-db4b-0410-8866-e78deaee71e5 | N****e@0****5 | 15 |
| kmp5VT | k****5@v****u | 13 |
| Toru Shiozaki | s****i@t****e | 12 |
| cljanss | c****n@g****m | 10 |
| jmzhang@0fb12191-db4b-0410-8866-e78deaee71e5 | j****g@0****5 | 10 |
| fbischoff@0fb12191-db4b-0410-8866-e78deaee71e5 | f****f@0****5 | 10 |
| Jinmei Zhang | j****g@c****v | 9 |
| Drew Lewis | d****s@l****n | 6 |
| and 32 more... | ||
Committer Domains (Top 20 + Academic)
Packages
- Total packages: 2
- Total downloads: unknown
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Total dependent packages: 0
(may contain duplicates) -
Total dependent repositories: 0
(may contain duplicates) - Total versions: 2
proxy.golang.org: github.com/ValeevGroup/mpqc
- Documentation: https://pkg.go.dev/github.com/ValeevGroup/mpqc#section-documentation
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Latest release: v0.0.0
published almost 12 years ago
Rankings
proxy.golang.org: github.com/valeevgroup/mpqc
- Documentation: https://pkg.go.dev/github.com/valeevgroup/mpqc#section-documentation
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Latest release: v0.0.0
published almost 12 years ago