Lori A. Burns
Lori A. Burns
## Description First we had to constrain einsums to the openblas variant on linux to get the env to solve b/c the most recent libblas wasn't available for MKL 2023....
Background: for solid harmonics, Psi4 uses `gaussian` ordering rather than `standard=cca` ordering like most other open-source QC packages. * for integration and testing, it's easy to build Psi4 to use...
tl;dr Psi4 itself needs no changes for numpy v2, but its runtime major version does need to match the compile-time major version. Current conda-package v1.9.1 with _1 needs to be...
## Description ## User API & Changelog headlines - [x] fix for BrianQC in #3185 as suggested by @wszs ## Questions - [ ] Question1 ## Checklist - [ ]...
## Description FISAPT itself untested, so logic for disp term may need adjustment. ## User API & Changelog headlines - [ ] RN 1 - [ ] RN 2 ##...
## Description closes #330 ## Changelog description ## Status - [x] Code base linted - [x] Ready to go
pubchem rest api `name_type=word` that this module uses for loose (e.g., `water*`) searches appears to be broken. Compare: * FAIL https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/tropolone/property/IUPACName,MolecularFormula,Charge/JSON?name_type=word * FINE https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/tropolone/property/IUPACName,MolecularFormula,Charge/JSON?name_type=complete * FINE https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/tropolone/property/IUPACName,MolecularFormula,Charge/JSON The name_type=word links...
## Description ## Changelog description * Solidifies the `schema_name`s for `QCInputSpecification` and `AtomicResult` into `Literal`s where previously they had been regex strings coerced into a single name (name unchanged). The...
## Description Most of this is now covered in #466 — calling QCManyBody as a procedure and letting it call QCEngine programs for its inputs. This allows interaction energies or...
There's a project https://github.com/molSSI/QCmanybody for serving up BSSE corrections and MBE truncations. As it's integrated with QCEngine and has a nice schema interface, it's pretty easy to extend to optimizations...