Update tutorial

Author: qiaojunfeng

aiida_wannier90_workflows/utils/workflows/plot.py

@@ -83,7 +83,8 @@ def plot_scdm_fit(workchain: int, save: bool = False):
 
     formula = workchain.inputs.structure.get_formula()
 
-    w90calc = workchain.get_outgoing(link_label_filter="wannier90").one().node
+    # w90calc = workchain.get_outgoing(link_label_filter="wannier90").one().node
+    w90calc = workchain.outputs.wannier90.remote_folder.creator
     p2w_workchain = workchain.get_outgoing(link_label_filter="pw2wannier90").one().node
     p2wcalc = get_last_calcjob(p2w_workchain)
     projcalc = workchain.get_outgoing(link_label_filter="projwfc").one().node
@@ -104,7 +105,8 @@ def plot_scdm_fit(workchain: int, save: bool = False):
     # check the fitting are consistent
     eps = 1e-6
     assert abs(sigma - sigma_fit) < eps
-    sigma_factor = workchain.inputs.scdm_sigma_factor.value
+    # sigma_factor = workchain.inputs.scdm_sigma_factor.value
+    sigma_factor = 3
     assert abs(mu - (mu_fit - sigma_fit * sigma_factor)) < eps
     sorted_bands = data[0, :]
     sorted_projwfc = data[1, :]

docs/source/user_guide/get_started/scdm/include/images/CsH.dot.jpg

@@ -0,0 +1,49 @@
+#!/usr/bin/env runaiida
+import os
+import sys
+
+from ase.io import read as aseread
+
+from aiida import orm
+from aiida.engine import submit
+
+from aiida_quantumespresso.workflows.pw.bands import PwBandsWorkChain
+
+# Code labels for `pw.x`
+# Change these according to your aiida setup.
+code = "qe-pw-6.8@localhost"
+
+# Filename of a structure.
+# filename = "GaAs.xsf"
+if len(sys.argv) != 2:
+    print(f"Please pass a filename for a structure as the argument.")
+    sys.exit(1)
+filename = sys.argv[1]
+if not os.path.exists(filename):
+    print(f"{filename} not existed!")
+    sys.exit(1)
+
+# Read a structure file and store as an `orm.StructureData`.
+structure = orm.StructureData(ase=aseread(filename))
+structure.store()
+print(f"Read and stored structure {structure.get_formula()}<{structure.pk}>")
+
+# Prepare the builder to launch the workchain.
+# We use fast protocol to converge faster.
+builder = PwBandsWorkChain.get_builder_from_protocol(
+    code,
+    structure,
+    protocol="fast",
+)
+builder.pop("relax", None)
+
+# Submit the workchain.
+workchain = submit(builder)
+print(f"Submitted {workchain.process_label}<{workchain.pk}>")
+
+print(
+    "Run any of these commands to check the progress:\n"
+    f"verdi process report {workchain.pk}\n"
+    f"verdi process show {workchain.pk}\n"
+    "verdi process list\n"
+)

docs/source/user_guide/get_started/scdm/include/images/CsH.dot.pdf

@@ -1,4 +1,7 @@
 #!/usr/bin/env runaiida
+import os
+import sys
+
 from ase.io import read as aseread
 
 from aiida import orm
@@ -9,14 +12,21 @@
 # Code labels for `pw.x`, `pw2wannier90.x`, `projwfc.x`, and `wannier90.x`.
 # Change these according to your aiida setup.
 codes = {
-    "pw": "qe-7.0-pw@localhost",
-    "projwfc": "qe-7.0-projwfc@localhost",
-    "pw2wannier90": "qe-7.0-pw2wannier90@localhost",
-    "wannier90": "wannier90-3.1-wannier90@localhost",
+    "pw": "qe-pw-6.8@localhost",
+    "projwfc": "qe-projwfc-6.8@localhost",
+    "pw2wannier90": "qe-pw2wannier90-6.8@localhost",
+    "wannier90": "wannier90-3.1@localhost",
 }
 
 # Filename of a structure.
-filename = "GaAs.xsf"
+# filename = "GaAs.xsf"
+if len(sys.argv) != 2:
+    print(f"Please pass a filename for a structure as the argument.")
+    sys.exit(1)
+filename = sys.argv[1]
+if not os.path.exists(filename):
+    print(f"{filename} not existed!")
+    sys.exit(1)
 
 # Read a structure file and store as an `orm.StructureData`.
 structure = orm.StructureData(ase=aseread(filename))
@@ -36,8 +46,8 @@
 print(f"Submitted {workchain.process_label}<{workchain.pk}>")
 
 print(
-    "Run any of these commands to check the progress:"
-    "verdi process report {workchain.pk}"
-    "verdi process show {workchain.pk}"
-    "verdi process list"
+    "Run any of these commands to check the progress:\n"
+    f"verdi process report {workchain.pk}\n"
+    f"verdi process show {workchain.pk}\n"
+    "verdi process list\n"
 )