Merge branch 'develop' into optic

merge develop

.github/workflows/test.yml

@@ -25,6 +25,9 @@ jobs:
         config:
           - os: ubuntu-latest
             python: '3.11'
+        config:
+          - os: ubuntu-latest
+            python: '3.12'
 
     runs-on: ${{ matrix.config.os }}
     env:
@@ -51,7 +54,7 @@ jobs:
             cp abipy/data/managers/gh_manager.yml $HOME/.abinit/abipy/manager.yml
             cp abipy/data/managers/gh_scheduler.yml $HOME/.abinit/abipy/scheduler.yml
             # FIXME TEMPORARY HACK
-            pip install git+https://github.com/gmatteo/pymatgen.git@master -U
+            #pip install git+https://github.com/gmatteo/pymatgen.git@master -U
 
       - name: pytest
         run: |

abipy/abio/factories.py

@@ -1381,16 +1381,17 @@ def scf_for_phonons(structure, pseudos, kppa=None, ecut=None, pawecutdg=None, nb
 
 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|.
+    Returns an |AbinitInput| to perform a DDK calculations for a specific perturbation based on a ground state |AbinitInput|.
 
     Args:
-        gs_input:   an |AbinitInput| representing a ground state calculation, likely the SCF performed to get the WFK.
+        gs_input: an |AbinitInput| representing a ground state calculation, likely the SCF performed to get the WFK.
         ddk_pert: dict with the Abinit variables defining the perturbation
                 Example: {'idir': 1, 'ipert': 4, 'qpt': [0.0, 0.0, 0.0]},
         use_symmetries: boolean that determines if the irreducible components of the perturbation are used.
             Default to False. (TODO: Should be implemented)
-        ddk_tol:  a dictionary with a single key defining the type of tolerance used for the DDK calculations and its value. Default: {"tolvrs": 1.0e-22}.
-        manager:  |TaskManager| of the task. If None, the manager is initialized from the config file.
+        ddk_tol: a dictionary with a single key defining the type of tolerance used for the DDK calculations and its value.
+            Default: {"tolvrs": 1.0e-22}.
+        manager: |TaskManager| of the task. If None, the manager is initialized from the config file.
     """
     gs_input = gs_input.deepcopy()
     gs_input.pop_irdvars()
@@ -1409,19 +1410,20 @@ def ddkpert_from_gsinput(gs_input, ddk_pert, nband=None, use_symmetries=False, d
 
     return ddk_inp
 
+
 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|.
+    Returns an |AbinitInput| to perform a DDE calculations for a specific perturbation based on a ground state |AbinitInput|.
 
     Args:
-        gs_input:   an |AbinitInput| representing a ground state calculation, likely the SCF performed to get the WFK.
+        gs_input: an |AbinitInput| representing a ground state calculation, likely the SCF performed to get the WFK.
         dde_pert: dict with the Abinit variables defining the perturbation
-                Example: {'idir': 1, 'ipert': 4, 'qpt': [0.0, 0.0, 0.0]},
+            Example: {'idir': 1, 'ipert': 4, 'qpt': [0.0, 0.0, 0.0]},
         use_symmetries: boolean that determines if the irreducible components of the perturbation are used.
             Default to True. Should be set to False for nonlinear coefficients calculation.
-        dde_tol:  a dictionary with a single key defining the type of tolerance used for the DDE calculations and
+        dde_tol: a dictionary with a single key defining the type of tolerance used for the DDE calculations and
             its value. Default: {"tolvrs": 1.0e-22}.
-        manager:  |TaskManager| of the task. If None, the manager is initialized from the config file.
+        manager: |TaskManager| of the task. If None, the manager is initialized from the config file.
     """
     gs_input = gs_input.deepcopy()
     gs_input.pop_irdvars()
@@ -1434,15 +1436,16 @@ def ddepert_from_gsinput(gs_input, dde_pert, use_symmetries=True, dde_tol=None,
 
     return dde_inp
 
+
 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|.
+    Returns an |AbinitInput| to perform a DTE calculations for a specific perturbation based on a ground state |AbinitInput|.
 
     Args:
-        gs_input:   an |AbinitInput| representing a ground state calculation, likely the SCF performed to get the WFK.
+        gs_input: an |AbinitInput| representing a ground state calculation, likely the SCF performed to get the WFK.
         dte_pert: dict with the Abinit variables defining the perturbation
-                Example: {'idir': 1, 'ipert': 4, 'qpt': [0.0, 0.0, 0.0]},
-        manager:  |TaskManager| of the task. If None, the manager is initialized from the config file.
+            Example: {'idir': 1, 'ipert': 4, 'qpt': [0.0, 0.0, 0.0]},
+        manager: |TaskManager| of the task. If None, the manager is initialized from the config file.
     """
     gs_input = gs_input.deepcopy()
     gs_input.pop_irdvars()
@@ -1452,6 +1455,7 @@ def dtepert_from_gsinput(gs_input, dte_pert, manager=None) -> AbinitInput:
 
     return dte_inp
 
+
 def dte_from_gsinput(gs_input, use_phonons=True, ph_tol=None, ddk_tol=None, dde_tol=None,
                      skip_dte_permutations=False, manager=None) -> MultiDataset:
     """
@@ -1509,7 +1513,7 @@ def dte_from_gsinput(gs_input, use_phonons=True, ph_tol=None, ddk_tol=None, dde_
     gs_input.set_vars(nband=nband)
     gs_input.pop('nbdbuf', None)
     multi_dte = gs_input.make_dte_inputs(phonon_pert=use_phonons, skip_permutations=skip_dte_permutations,
-                                       manager=manager)
+                                         manager=manager)
     multi_dte.add_tags(atags.DTE)
     multi.extend(multi_dte)
 

abipy/abio/tests/test_factories.py

@@ -1,3 +1,4 @@
+import json
 import abipy.data as abidata
 import abipy.abilab as abilab
 
@@ -7,8 +8,9 @@
 from abipy.abio.factories import *
 from abipy.abio.factories import (BandsFromGsFactory, IoncellRelaxFromGsFactory, HybridOneShotFromGsFactory,
     ScfForPhononsFactory, PhononsFromGsFactory, PiezoElasticFactory, PiezoElasticFromGsFactory, ShiftMode)
-from abipy.abio.factories import _find_nscf_nband_from_gsinput
-import json
+from abipy.abio.factories import _find_nscf_nband_from_gsinput, minimal_scf_input
+from abipy.abio.input_tags import DDK, DDE, PH_Q_PERT, STRAIN, DTE, PH_Q_PERT
+
 
 write_inputs_to_json = False
 
@@ -304,7 +306,6 @@ def test_phonons_from_gsinput(self):
                                      with_bec=False, ph_tol=None, ddk_tol=None, dde_tol=None)
         self.abivalidate_multi(multi)
 
-        from abipy.abio.input_tags import DDK, DDE, PH_Q_PERT
         inp_ddk = multi.filter_by_tags(DDK)[0]
         inp_dde = multi.filter_by_tags(DDE)[0]
         inp_ph_q_pert_1 = multi.filter_by_tags(PH_Q_PERT)[0]
@@ -499,7 +500,7 @@ def test_dfpt_from_gsinput(self):
                                   do_dte=True, ph_tol=None, ddk_tol=None, dde_tol=None)
         self.abivalidate_multi(multi)
 
-        from abipy.abio.input_tags import DDK, DDE, PH_Q_PERT, STRAIN, DTE
+
         inp_ddk = multi.filter_by_tags(DDK)[0]
         inp_dde = multi.filter_by_tags(DDE)[0]
         inp_ph_q_pert_1 = multi.filter_by_tags(PH_Q_PERT)[0]
@@ -530,10 +531,61 @@ def test_dfpt_from_gsinput(self):
         self.assert_input_equality('dfpt_from_gsinput_dte.json', inp_dte)
 
     def test_minimal_scf_input(self):
-        from abipy.abio.factories import minimal_scf_input
         inp = minimal_scf_input(self.si_structure, self.si_pseudo)
 
         self.abivalidate_input(inp)
-
         self.assertEqual(inp["nband"], 1)
         self.assertEqual(inp["nstep"], 0)
+
+    def test_ddkpert_from_gsinput(self):
+        gs_inp = gs_input(self.si_structure, self.si_pseudo, kppa=None, ecut=2, spin_mode="unpolarized")
+        gs_inp["nband"] = 4
+        gs_inp["autoparal"] = 1
+        gs_inp["npfft"] = 10
+
+        ddk_pert = {'idir': 1, 'ipert': 3, 'qpt': [0.0, 0.0, 0.0]}
+        ddk_input = ddkpert_from_gsinput(gs_inp, ddk_pert)
+        assert "autoparal" not in ddk_input
+        assert "npfft" not in ddk_input
+        assert ddk_input["tolwfr"] == 1.0e-22
+        self.abivalidate_input(ddk_input)
+
+    def test_ddepert_from_gsinput(self):
+        gs_inp = gs_input(self.si_structure, self.si_pseudo, kppa=None, ecut=2, spin_mode="unpolarized")
+        gs_inp["nband"] = 4
+        gs_inp["autoparal"] = 1
+        gs_inp["npfft"] = 10
+
+        dde_pert = {'idir': 1, 'ipert': 4, 'qpt': [0.0, 0.0, 0.0]}
+        dde_input = ddepert_from_gsinput(gs_inp, dde_pert)
+        assert "autoparal" not in dde_input
+        assert "npfft" not in dde_input
+        assert dde_input["tolvrs"] == 1.0e-22
+        self.abivalidate_input(dde_input)
+
+    def test_dtepert_from_gsinput(self):
+        gs_inp = scf_for_phonons(self.si_structure, self.si_pseudo, kppa=None, ecut=2, smearing="nosmearing", spin_mode="unpolarized")
+        gs_inp["nband"] = 4
+        gs_inp["autoparal"] = 1
+        gs_inp["npfft"] = 1
+
+        dte_pert = {'i1dir': 1, 'i1pert': 4, 'qpt': [0.0, 0.0, 0.0],
+                    'i2dir': 1, 'i2pert': 4,
+                    'i3dir': 1, 'i3pert': 4,}
+        dte_input = dtepert_from_gsinput(gs_inp, dte_pert)
+        dte_input["ixc"] = 7
+
+        assert "autoparal" not in dte_input
+        assert "npfft" not in dte_input
+        assert dte_input["optdriver"] == 5
+        assert dte_input["d3e_pert1_elfd"] == 1
+        assert dte_input["d3e_pert2_elfd"] == 1
+        assert dte_input["d3e_pert3_elfd"] == 1
+        assert dte_input["d3e_pert1_dir"] == [1,0,0]
+        assert dte_input["d3e_pert2_dir"] == [1,0,0]
+        assert dte_input["d3e_pert3_dir"] == [1,0,0]
+        assert dte_input["d3e_pert1_phon"] == 0
+        assert dte_input["d3e_pert2_phon"] == 0
+        assert dte_input["d3e_pert3_phon"] == 0
+        self.abivalidate_input(dte_input)
+

abipy/core/abinit_units.py

@@ -119,6 +119,7 @@ def wlabel_from_units(units: str, unicode=False) -> str:
          'cm-1': r'Frequency (cm$^{-1}$)',
          'cm^-1': r'Frequency (cm$^{-1}$)',
          'thz': r'Frequency (Thz)',
+         'hbar': r'Angular momentum ($\hbar$)',
     }
     try:
         s = d[units.lower().strip()]