User Guide#
The QCArchive plug-in in SEAMM provides tools for creating datasets in QCArchive, adding structures to them, and retrieving the structures back into SEAMM.
Overview of QCArchive Datasets#
A dataset in QCArchive is a of molecules and records that help you submit and manage a large number of computations. A dataset is made up of entries, one per molecule, specifications for calculations, and records containing the results. You can think of a dataset as a table, where the entries are rows of the table, and specifications define the columns. Each cell is a record, in the parlance of QCArchive.
Below is an example illustrating this. The records are shown by their ID. For example, record 18263 is an HF/sto-3g computation on water, and record 23210 is an MP2/cc-pvdz computation on ethanol.
Entry |
HF/sto-3g |
B3LYP/def2-tzvp |
MP2/cc-pvdz |
|---|---|---|---|
water |
18263 |
18277 |
18295 |
methane |
19722 |
19642 |
19867 |
ethanol |
20212 |
20931 |
23210 |
Preliminaries#
To work with QCArchive, you need to a file ~/.qca/qcportal_config.yaml containing the address of the QCArchive server you are using and your credentials:
address: https://validation.qcarchive.molssi.org
username: <username>
password: <password>
where <username> is your user name and <password>, password.