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Georgia Tech
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MolSSI/QCElemental Public
Periodic table, physical constants, and molecule parsing for quantum chemistry.
1,106 contributions in the last year
Activity overview
Contribution activity
May 2022
Created 35 commits in 3 repositories
Created a pull request in psi4/psi4 that received 169 comments
Refactor Recursive Driver Into Distributed Driver, Again
Description Change the Psi4 driver from being recursive to being based on compute classes that have planning, computing and querying functions. The…
+152,125
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169
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Opened 3 other pull requests in 1 repository
psi4/psi4
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Reviewed 11 pull requests in 1 repository
psi4/psi4
11 pull requests
- Refactor Recursive Driver Into Distributed Driver, Again
- Excited State Final Cleanup
- change default for SAPT0 aux
- Fix TwoBodyAOInt Loops
- Move to LibECPInt
- Semi-Numerical Exchange
- Add saving for T-amplitudes to the QCSchema wrapper.
- DMRG density to wavefunction
- Update diis.py
- FNOCC df Pair Energies
- Fill out pytest suite