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Lori A. Burns loriab

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Organizations

Pinned

psi4/psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

C++ 333 226
qcdb

Databases and Interoperability in Quantum Chemistry

Python 10 3
pylibefp

python wrapper to I. Kaliman's libefp for effective fragment potentials

Python 1
MolSSI/QCElemental

Periodic table, physical constants, and molecule parsing for quantum chemistry.

Python 24 8

1,665 contributions in the last year

Activity overview

Contributed to psi4/psi4, MolSSI/QCElemental, MolSSI/QCEngine and 5 other repositories

Contribution activity

May 2019

Created a pull request in MolSSI/QCElemental that received 10 comments

May 7

importing raise_error and molutil

I'm not wholly convinced, but add raise_error for default to which and which_import after discussion in MolSSI/QCEngine#65 Replace deprecated fi…

+211 −154 • 10 comments

try to test efpscf May 16
fix ci May 15

download page for v1.3.2 May 17

Modernpsi3 May 19

half a Cfour interface May 22

LGTM for libsapt_solver May 23
Fix Windows building and packaging May 21
Implement support for hybrid LDA functionals. May 16
Fix CBS() docs. May 9
Fix memory leaks in the code May 7
LGTM for cchbar May 6
Validate DOCC/SOCC; Cleanup Occupation Code in HF May 2

Travis: Removes caching and reduces pytorch overhead May 24
Molpro can now be run by QCEngine May 23
Custom Exceptions May 23
Torchani Update May 14
TeraChem: Improvement of output parser: Parse stdout into Result. May 13

Molecular Visualization May 8
3DMol.js Visualization May 1
Add the python binary directory to which's PATH May 1

Callable Cfour DBOC May 21

Find packages, using Manifest.in, and a small fix in setup.py May 16

Fractal Managers: The Documentation Cometh May 15

Clean up basis set schema May 7

Update README.md May 6

Created an issue in MolSSI/QCEngine that received 5 comments

May 21

program options beyond flat plain-old-data

At some point QCEngine will have to confront what options look like in non psi4/cfour/qchem-like programs. For example, dft direct ... end is nwch…

5 comments