scf+nscf for DFPT WannierizeWorkflow example

examples/silicon_dfpt/README.md

@@ -0,0 +1,17 @@
+run the example via "koopmans si.json".
+delete the 'mode' input in the file to run the standard ASE Koopmans.
+
+To run this via script/notebook:
+
+```python
+from koopmans.io import read
+from koopmans.workflows import KoopmansDFPTWorkflow
+
+from koopmans.workflows import DFTPWWorkflow, WannierizeWorkflow
+
+wf = read('aiida-koopmans/example/silicon_dfpt/si.json')
+workflow = KoopmansDFPTWorkflow.fromparent(wf)
+
+new_wfl = workflow._run()
+```
+

examples/silicon_dfpt/si.json

@@ -0,0 +1,70 @@
+{
+    "workflow": {
+        "task": "singlepoint",
+        "functional": "ki",
+        "base_functional": "pbe",
+        "method": "dfpt",
+        "mp_correction": false,
+        "init_orbitals": "mlwfs",
+        "calculate_alpha": true,
+        "pseudo_library": "pseudo_dojo_standard",
+        "from_scratch": true,
+        "mode": {
+            "pw_code": "pw-7.2-ok@localhost",
+            "kcw_code": "kcw-7.2-ok@localhost",
+            "metadata": {
+                "options": {
+                  "max_wallclock_seconds": 3600,
+                  "resources": {
+                      "num_machines": 1,
+                      "num_mpiprocs_per_machine": 8,
+                      "num_cores_per_mpiproc": 1
+                  },
+                  "custom_scheduler_commands": "export OMP_NUM_THREADS=1"
+              }
+            }
+          }
+    },
+    "atoms": {
+        "cell_parameters": {
+            "periodic": true,
+            "ibrav": 2,
+            "celldms": {"1": 10.2622}
+        },
+        "atomic_positions": {
+            "units": "crystal",
+            "positions": [["Si", 0.00, 0.00, 0.00],
+            ["Si", 0.25, 0.25, 0.25]]
+        }
+    },
+    "kpoints": {
+        "grid": [2,2,2],
+        "offset": [0, 0, 0],
+        "path": "GXKG"
+    },
+    "calculator_parameters": {
+        "ecutwfc": 60.0,
+        "pw": {
+            "system": {
+                "nbnd": 20
+            }
+        },
+        "w90": {
+            "bands_plot": true,
+            "projections": [[{"fsite": [ 0.00, 0.00, 0.00 ], "ang_mtm": "sp3"}],
+            [{"fsite": [ 0.25, 0.25, 0.25 ], "ang_mtm": "sp3"}]],
+            "dis_froz_max": 10.6,
+            "dis_win_max": 16.9
+
+        },
+        "ui": {
+            "smooth_int_factor": 4
+        }
+    },
+    "plotting": {
+        "Emin": -15,
+        "Emax": 10,
+        "degauss": 0.2
+    }
+}
+

starting_docs/docs/conversion.md

@@ -83,7 +83,7 @@ Then,  the `DFTPWWorkflow` runs the PWCalculator via the `run_calculator` method
 **Here** I implemented the logic to generate a PwBaseWorkChain instance via the method `get_builder_from_ase()` and then run it. **We just run and not
 submit because I want to run without services, for now**. But this can change.
 
-We then store the completed PwBaseWorkChain instance in the `scf_wchain` attribute of the calculator, as well as the same attribute but for the whole DFPTWorkflow.
+We then store the completed PwBaseWorkChain instance in the `dft_wchain` dictionary (under the key "scf" or f"{calc.parameters.calculation}"), attribute of the calculator, as well as the same attribute but for the whole DFPTWorkflow.
 
 ## (3) Analysing results 
 
@@ -102,5 +102,11 @@ We then store the calcjob as attribute of the DFPTWorkflow (`workflow.wann2kc_ca
 
 ### (4.1) The scf parent folder
 
-We have to provide the scf parent folder. This can be accessed via the `workflow.scf_wkchain.outputs.remote_folder`, and should be stored as `KcwCalculation.inputs.parent_folder`. 
-We do this in an hardcoded way at line ~ 688 of `src/koopmans/workflows/_workflow.py`.
+We have to provide the scf parent folder. This can be accessed via the `workflow.dft_wchain["scf"].outputs.remote_folder`, and should be stored as `KcwCalculation.inputs.parent_folder`. 
+We do this in an hardcoded way at line ~ 688 of `src/koopmans/workflows/_workflow.py`.
+
+# From ASE calculators to AiiDA WorkChains in the DFPT Koopmans workflow - Solids (Wannierization)
+
+The SCF part is the same, and then we connect with the NSCF part by means of additional logic in `src/koopmans/workflows/_workflow.py`, line ~ 689. in principle we check if the workflow has the `dft_wchains` dictionary and in particular if there is the "scf" one, to them takes its parent folder. 
+Now the idea is to create the wannierization WannierBandsWorkChain for each block by using the https://github.com/aiidateam/aiida-wannier90-workflows/blob/main/examples/example_04.py, which starts from a PwBaseWorkChain.
+

starting_docs/docs/kcw_DFPT_workflow.md

@@ -78,7 +78,7 @@ Some pseudos are shipped with the package.
 
 This is a 5 step calculation, where we divided the occupied manifold in 4 parts, following the pdos results (done before) and 1 empty state manifold.
 We use the `exclude_bands` parameters to select our bands.
-How to automate this? wise analyisis of pDOS.
+How to automate this? wise analysis of pDOS.
 
 Questions:
 - can you exclude bands really? or you can only use the parameter to split?