Add AiiDA tutorial

2022_05_Trieste/DAY3_PM_2_AiiDA/CsH.xsf

@@ -0,0 +1,10 @@
+CRYSTAL
+PRIMVEC 1
+      0.0000000000       3.2005628444       3.2005628444
+      3.2005628444       0.0000000000       3.2005628444
+      3.2005628444       3.2005628444       0.0000000000
+PRIMCOORD 1
+2 1
+55       3.2005628444       0.0000000000       0.0000000000
+1       0.0000000000       0.0000000000       0.0000000000
+

2022_05_Trieste/DAY3_PM_2_AiiDA/README

@@ -0,0 +1,2 @@
+See the tutorial text here
+https://aiida-wannier90-workflows.readthedocs.io/en/latest/user_guide/get_started/scdm/scdm.html

2022_05_Trieste/DAY3_PM_2_AiiDA/launch_pwbands.py

@@ -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"
+)

2022_05_Trieste/DAY3_PM_2_AiiDA/launch_wannier.py

@@ -0,0 +1,53 @@
+#!/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_wannier90_workflows.workflows import Wannier90BandsWorkChain
+
+# Code labels for `pw.x`, `pw2wannier90.x`, `projwfc.x`, and `wannier90.x`.
+# Change these according to your aiida setup.
+codes = {
+    "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"
+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 = Wannier90BandsWorkChain.get_builder_from_protocol(
+    codes,
+    structure,
+    protocol="fast",
+)
+
+# 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"
+)