Move workflows inside the aiidalab_ispg package

.gitignore

@@ -8,4 +8,5 @@
 .ipynb_checkpoints/*
 .vscode
 __pycache__/
+build/
 ~*

aiidalab_ispg/steps.py

@@ -32,23 +32,18 @@
 from aiidalab_ispg.parameters import DEFAULT_PARAMETERS
 from aiidalab_ispg.widgets import ResourceSelectionWidget
 from aiidalab_ispg.widgets import QMSelectionWidget, ExcitedStateMethod
+from aiidalab_ispg.spectrum import EnergyUnit, Spectrum, SpectrumWidget
 
 from .utils import get_formula, calc_boltzmann_weights, AUtoKJ
 
-try:
-    from aiidalab_atmospec_workchain import (
-        AtmospecWorkChain,
-        OrcaWignerSpectrumWorkChain,
-    )
-except ImportError:
-    print("ERROR: Could not find aiidalab_atmospec_workchain module!")
 
 try:
     OrcaBaseWorkChain = WorkflowFactory("orca.base")
 except MissingEntryPointError:
     print("ERROR: Could not find aiida-orca plugin!")
 
-from aiidalab_ispg.spectrum import EnergyUnit, Spectrum, SpectrumWidget
+AtmospecWorkChain = WorkflowFactory("atmospec.atmospec")
+OrcaWignerSpectrumWorkChain = WorkflowFactory("atmospec.orca_opt")
 
 StructureData = DataFactory("core.structure")
 TrajectoryData = DataFactory("core.array.trajectory")

atmospec_workflows/__init__.py

@@ -0,0 +1,2 @@
+from .atmospec import AtmospecWorkChain
+from .atmospec import OrcaWignerSpectrumWorkChain

workflows/aiidalab_atmospec_workchain/__init__.py → atmospec_workflows/atmospec.py

@@ -23,6 +23,7 @@
 OrcaCalculation = CalculationFactory("orca.orca")
 OrcaBaseWorkChain = WorkflowFactory("orca.base")
 
+__all__ = ["AtmospecWorkChain" "OrcaWignerSpectrumWorkChain"]
 
 # Meta WorkChain for combining all inputs from a dynamic namespace into List.
 # Used to combine outputs from several subworkflows into one output.
@@ -397,6 +398,3 @@ def collect(self):
             }
             output = run(ConcatStructuresToTrajectory, structures=relaxed_structures)
             self.out("relaxed_structures", output["trajectory"])
-
-
-__version__ = "0.1-alpha"

workflows/aiidalab_atmospec_workchain/wigner.py → atmospec_workflows/wigner.py

@@ -13,6 +13,8 @@
 U_TO_AMU = 1.0 / 5.4857990943e-4  # conversion from g/mol to amu
 ANG_TO_BOHR = 1.0 / 0.529177211  # 1.889725989      # conversion from Angstrom to bohr
 
+# TODO: Create a separate Wigner package and publish it on PyPI
+
 
 class Wigner:
     def __init__(

setup.cfg

@@ -32,15 +32,22 @@ python_requires = >=3.8
 # and publish a separate package to PyPi.
 install_requires =
     rdkit
+    aiida-core>=2.1
     aiidalab-widgets-base~=2.0.0b0
     aiida-orca @ git+https://github.com/danielhollas/aiida-orca.git@atmospec
-    aiidalab_atmospec_workchain @ file:///home/jovyan/apps/aiidalab-ispg/workflows/
 
 [options.extras_require]
 dev =
     pre-commit>=2.10.1
 test = file: requirements-test.txt
 
+[options.entry_points]
+aiida.workflows =
+    atmospec.atmospec = atmospec_workflows:AtmospecWorkChain
+    atmospec.orca_opt = atmospec_workflows:OrcaWignerSpectrumWorkChain
+aiida.calculations = 
+    atmospec.generate_wigner_structures = atmospec_workflows:pick_wigner_structure
+
 [flake8]
 ignore =
     # Line length handled by black.