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Draft: Starting exposing A,B,C and the cosines to PWDocument generated inputs #11

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@pietrodelugas pietrodelugas commented Jun 29, 2021

Merging these changes when ibrav is specified in the atomic_structure element of the XML input the input will be written using ibrav and the lattice parameters via the A, B. C, COSAB, COSBC, and COSAC variables

starts solving issue #6 by @afonari

@pietrodelugas pietrodelugas changed the title Starting exposing A,B,C and the cosines to PWDocument generated inputs Draft: Starting exposing A,B,C and the cosines to PWDocument generated inputs Aug 25, 2021
@pietrodelugas pietrodelugas marked this pull request as draft August 25, 2021 07:12
pietrodelugas and others added 2 commits August 31, 2021 16:22
* reads bravais_index and use_alternative attributes from the
atomic_structure element and uses them to select an ibrav

* uses the cell vectors to compute A,B,C COSAB, COSBC and COSCA parameters

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