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--- tools:qchitool [2022/01/14 15:55]
pah created
+++ tools:qchitool [2022/01/14 16:40] (current)
cjoblin
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-====== QChitool ======
+===== QChITool =====
+==== Detailed description ====
+QChITool (acronym for Quantum Chemistry Import Tool) is a web application, written using the Django platform, that is meant to make as automatic as possible the extraction of (some) information directly from the log files of pertinent quantum chemistry calculations, and import them in the database of the theoretical PAH database. The tool, which is open source, is currently already able to import calculations done with the NWChem and Gaussian codes. Work is underway to add support for calculations done with the Octopus code.