Spack will be used to manage open source software packages on Fugaku.
Fugaku users can easily use pre-installed packages and built packages based on Spack recipes.
The following list shows the results of building/compiling packages for aarch64 according to the Spack recipes.
Note that the results in this list do not guarantee that each package will work properly.
On the other hand, Fujitsu will provide the following packages compiled with Fujitsu compiler on Fugaku as "external" packages, of which Spack can be aware.
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py-pubchempy
PubChemPy provides a way to interact with PubChem in Python. It allows
chemical searches by name, substructure and similarity, chemical
standardization, conversion between chemical file formats, depiction and
retrieval of chemical properties.