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abinit · Oct 14, 2024 · fdf4780 · fdf4780
1 parent e972838
commit fdf4780
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Showing 3 changed files with 1 addition and 7 deletions.
diff --git a/abipy/abio/factories.py b/abipy/abio/factories.py
@@ -1379,7 +1379,6 @@ def scf_for_phonons(structure, pseudos, kppa=None, ecut=None, pawecutdg=None, nb
 
     return abiinput
 
-# VT Addition for Atomate2 SHG WF
 def ddkpert_from_gsinput(gs_input, ddk_pert, nband=None, use_symmetries=False, ddk_tol=None, manager=None) -> AbinitInput:
     """
     Returns an |AbinitInput| to perform a DDK calculations for a specific perturbation and based on a ground state |AbinitInput|.
@@ -1410,7 +1409,6 @@ def ddkpert_from_gsinput(gs_input, ddk_pert, nband=None, use_symmetries=False, d
 
     return ddk_inp
 
-# VT Addition for Atomate2 SHG WF
 def ddepert_from_gsinput(gs_input, dde_pert, use_symmetries=True, dde_tol=None, manager=None) -> AbinitInput:
     """
     Returns an |AbinitInput| to perform a DDE calculations for a specific perturbation and based on a ground state |AbinitInput|.
@@ -1436,7 +1434,6 @@ def ddepert_from_gsinput(gs_input, dde_pert, use_symmetries=True, dde_tol=None,
 
     return dde_inp
 
-# VT Addition for Atomate2 SHG WF
 def dtepert_from_gsinput(gs_input, dte_pert, manager=None) -> AbinitInput:
     """
     Returns an |AbinitInput| to perform a DTE calculations for a specific perturbation and based on a ground state |AbinitInput|.

diff --git a/abipy/abio/inputs.py b/abipy/abio/inputs.py
@@ -1926,7 +1926,6 @@ def make_ph_inputs_qpoint(self, qpt, tolerance=None,
 
         return ph_inputs
 
-    # VT Addition Atomate2 for SHG WF
     def make_ddkpert_input(self, perturbation, kptopt=2, only_vk=False, use_symmetries=False, tolerance=None, manager=None) -> AbinitInput:
         """
         Returns |AbinitInput| for the calculation of an electric field perturbation.
@@ -2075,7 +2074,6 @@ def make_dkdk_input(self, tolerance=None, kptopt=2, manager=None) -> AbinitInput
 
         return dkdk_input
 
-    # VT Addition Atomate2 for SHG WF
     def make_ddepert_input(self, perturbation, use_symmetries=True, tolerance=None, manager=None) -> AbinitInput:
         """
         Returns |AbinitInput| for the calculation of an electric field perturbation.
@@ -2189,7 +2187,6 @@ def make_dde_inputs(self, tolerance=None, use_symmetries=True, manager=None) ->
 
         return multi
 
-    # VT Addition for Atomate2 SHG WF
     def make_dtepert_input(self, perturbation, ixc=None, manager=None) -> AbinitInput:
         """
         Return |AbinitInput| for DTE calculation for a given perturbation.

diff --git a/abipy/flowtk/psrepos.py b/abipy/flowtk/psrepos.py
@@ -556,7 +556,7 @@ def get_all_registered_repos():
     _mk_onc(xc_name="PBEsol", relativity_type="FR", version="0.4"),
     _mk_onc(xc_name="PBE", relativity_type="SR", version="0.4"),
     #_mk_onc(xc_name="PBE", relativity_type="FR", version="0.4"),  FIXME: checksum fails
-    _mk_onc(xc_name="LDA", relativity_type="SR", version="0.3"),  #FIXME: djrepo is not easy to regenerate
+    _mk_onc(xc_name="LDA", relativity_type="SR", version="0.3"),   #FIXME: djrepo is not easy to regenerate
     _mk_onc(xc_name="LDA", relativity_type="SR", version="0.4"),
     #_mk_onc(xc_name="LDA", relativity_type="FR", version="0.4"),
 ]