First batch towards 1.0

[gustavojra]

• TBLIS.jl has been integrated to TensorOperations.jl through the newly created FermiMDArray which stands for a dense array held in memory. This thin wrap allowed me to dispatch dynamically tensor contracting according to the desired tool (BLAS or TBLIS). This is controlled by the option tblis.

• Options.jl were completely modified. First, it is a module now that holds two dictionaries: Fermi.Options.Current and Fermi.Options.Default. Current is empty from the beginning (no longer a copy of Default). New keys are added as keywords are changed. However, changing these dictionaries must be done by handling functions:

  • Fermi.Options.get: Retuns a keyword. It checks first if exists in Current if not it falls back to Default.
  • Fermi.Options.set: Set an options to the desired value. That is, it creates a key into Current. Two important checks are made. First, the key must exist in Default (we had that before), and second (new) it checks if the type of the value to be assigned to the key is the correct one (again it must match Default).
  • Fermi.Options.reset: Reset a keyword by deleting it in Current.

The macros we had before are still there, but now they simply create shortcuts to these functions, which should be less fragile. In particular, @set works with local variables.

• Output.jl is no longer a module. It basically just exports the function output. The macro @output is dead. Since we mainly use it inside the code (not terminal user level that is) I prefer functions! However, this comes with an advantage. Now we can dynamically check what type of printing the user wants: stdout, both, file, none...

• The IntegralHelper was reformulated to incorporate information regarding precision and orbitals. Among the AbstractOrbitals subtype is AtomicOrbitals which is a singleton used to flag integrals in atomic basis. Moreover, a third parametric type that indicates if density fitting was used for ERIs is also present. Now methods that use DF or specific types of orbitals can take advantage of the information stored in such way.

Other modifications are clean-ups and documentations.

[codecov-io]

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