Embedding ifc (#282)

* lumi_works.py update[C

* fix typos

* remove PhononWork[C

* creation lumi.py

* scf object from relaxs

* test from_relax

* test from_relax

* last change

* last change before merge

* update of deltaSCF.py, pd dataframe inclusion

* add DEN deps

* clean up

* possibility to add metadata to lumi_works, + instanciation of deltaSCF object from directly from json file. Should be tested

* add get_dict()

* minor change

* Creation of lineshape.py

* plot band structures

* not opening gsr files

* Creation phonon_folding

* Creation phonon_folding

* Modifs lumiwork

* Modifs lumiwork

* Modifs lumiwork

* Modifs lumiwork

* Modif lumiwork

* Cleaning LumiWork

* deal with nband=*...

* .

* no Phonon

* first commit

* lineshape not yet for pull request

* Test embedding, minors modifs in deltaSCF

* minor

---------

Co-authored-by: Julien Bouquiaux <jbouquiaux@MacBook-Pro-de-Administrateur.local>
Co-authored-by: gonze <xavier.gonze@uclouvain.be>

abipy/abio/factories.py

@@ -1692,6 +1692,7 @@ def minimal_scf_input(structure: Structure, pseudos) -> AbinitInput:
     inp["nband"] = 1
     inp["chkprim"] = 0
     inp["chksymbreak"] = 0
+    inp["maxnsym"] = 100000 # to be able to deal with supercells
     inp["charge"] = structure.num_valence_electrons(inp.pseudos) - 1
     inp["boxcutmin"] = 1.2
     return inp

abipy/data/refs/embedding_ifc/C_sc.cif

@@ -0,0 +1,90 @@
+# generated using pymatgen
+data_C
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.14742000
+_cell_length_b   7.14742000
+_cell_length_c   7.14742000
+_cell_angle_alpha   90.00000000
+_cell_angle_beta   90.00000000
+_cell_angle_gamma   90.00000000
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   C
+_chemical_formula_sum   C64
+_cell_volume   365.13032961
+_cell_formula_units_Z   64
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+  C  C0  1  0.12500000  0.37500000  0.12500000  1.0
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