QCSchema
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MolSSI
A Schema for Quantum Chemistry
## Description I would like to extend this schema to support active space-based embedding techniques. For this to work efficiently, we need to add two additions to the schema: 1....
QCSchema lags behind what's actually implemented AND DOCUMENTED in QCElemental. The QCSchema docs are where people look for info, so this creates a misleading impression about what QCSchema is/does in...
I'm planning to create a QCSchema implementation which can be used easier with compiled languages. But before I set out to reinvent the wheel, does anyone know about an existing...
I looked at the specifications of the QCSchema at https://molssi-qc-schema.readthedocs.io/en/latest/auto_topology.html and noticed that I cannot pass lattice parameters or the systems periodicity with the topology. Are you planning to add...
The reason needs no introduction at this point... Questions/comments: 1. There is a problem with building the docs that should be fixed separately: ``` Traceback (most recent call last): File...
This depends on #80. It installs the schema files, and CI is set up to test the installed package. In order for this to work, the tests needed to be...
I have implemented in Jmol a general Java class for handling QC-JSON units. It is working smoothly in my first tries at QC-JSON writer and reader. See [org.qcshema](https://sourceforge.net/p/jmol/code/HEAD/tree/trunk/Jmol/src/org/qcschema/) I suggest...
This is the sister-issue to [QCEl#241](https://github.com/MolSSI/QCElemental/issues/241). If the properties are to be added to the schema, it looks like we should solicit opinions from this repo as well (if I...
No decision necessary for dipole because all 3 elements are unique, but for quadrupoles and higher one has to choose compact storage and defined order (e.g., xx, xy, xz, yy,...
## Description In response to the discussion at #68 on maintainability, synchronization, accuracy, and community involvement, this is the initial commit refactoring schema storage here at QCSchema as autogenerated output...