Remove cli and update entry points

README.md

@@ -34,7 +34,6 @@ intended to help developers get started with their AiiDA plugins.
 * [`aiida_aimall/`](aiida_aimall/): The main source code of the plugin package
   * [`data/`](aiida_aimall/data/): A new `AimqbParameters` data class, used as input to the `AimqbCalculation` `CalcJob` class
   * [`calculations.py`](aiida_aimall/calculations.py): A new `AimqbCalculation` `CalcJob` class, and `GaussianWFXCalculation`, a modified version of `GaussianCalculation` from [AiiDA Gaussian](https://github.com/nanotech-empa/aiida-gaussian)
-  * [`cli.py`](aiida_aimall/cli.py): Extensions of the `verdi data` command line interface for the `AimqbParameters` class
   * [`parsers.py`](aiida_aimall/parsers.py): A new `Parser` for the `AimqbCalculation`, and `GaussianWFXParser`, a modified version of `GaussianBaseParser` from [AiiDA Gaussian](https://github.com/nanotech-empa/aiida-gaussian)
   * [`workchains.py`](aiida_aimall/workchains.py): New `WorkChains`.
   * * `MultiFragmentWorkChain` to fragment molecules using cml files from the Retrievium database and submit Gaussian calculations for the fragments using functions in `frag_functions` from [subproptools Github](https:github.com/kmlefran/group_decomposition)

aiida_aimall/calculations.py

@@ -20,7 +20,7 @@
 from aiida.plugins import DataFactory
 from pymatgen.io.gaussian import GaussianInput  # pylint: disable=import-error
 
-AimqbParameters = DataFactory("aimall")
+AimqbParameters = DataFactory("aimall.aimqb")
 
 
 class AimqbCalculation(CalcJob):
@@ -34,10 +34,10 @@ class AimqbCalculation(CalcJob):
         ::
 
             code = orm.load_code('aimall@localhost')
-            AimqbParameters = DataFactory("aimall")
+            AimqbParameters = DataFactory("aimall.aimqb")
             aim_params = AimqbParameters(parameter_dict={"naat": 2, "nproc": 2, "atlaprhocps": True})
             file=SinglefileData(io.BytesIO(file_string.encode()))
-            AimqbCalculation = CalculationFactory("aimall")
+            AimqbCalculation = CalculationFactory("aimall.aimqb")
             builder  = AimqbCalculation.get_builder()
             builder.parameters = aim_params
             builder.file = file

aiida_aimall/controllers.py

@@ -10,9 +10,9 @@
 from aiida.plugins import CalculationFactory, DataFactory, WorkflowFactory
 from aiida_submission_controller import FromGroupSubmissionController
 
-AimqbParameters = DataFactory("aimall")
-GaussianCalculation = CalculationFactory("gaussianwfx")
-AimqbCalculation = CalculationFactory("aimall")
+AimqbParameters = DataFactory("aimall.aimqb")
+GaussianCalculation = CalculationFactory("aimall.gaussianwfx")
+AimqbCalculation = CalculationFactory("aimall.aimqb")
 
 
 class G16FragController(FromGroupSubmissionController):
@@ -24,7 +24,7 @@ class G16FragController(FromGroupSubmissionController):
     max_concurrent: int
     g16_opt_params: dict
 
-    WORKFLOW_ENTRY_POINT = "g16opt"
+    WORKFLOW_ENTRY_POINT = "aimall.g16opt"
 
     def __init__(
         self,
@@ -76,7 +76,7 @@ class AimReorSubmissionController(FromGroupSubmissionController):
     max_concurrent: int
     code_label: str
 
-    WORKFLOW_ENTRY_POINT = "aimreor"
+    WORKFLOW_ENTRY_POINT = "aimall.aimreor"
 
     def __init__(
         self,
@@ -141,7 +141,7 @@ class AimAllSubmissionController(FromGroupSubmissionController):
     code_label: str
     aim_parser: str
 
-    CALCULATION_ENTRY_POINT = "aimall"
+    CALCULATION_ENTRY_POINT = "aimall.aimqb"
 
     def __init__(
         self,
@@ -216,7 +216,7 @@ class GaussianSubmissionController(FromGroupSubmissionController):
     code_label: str
     g16_sp_params: dict
     # GaussianWFXCalculation entry point as defined in aiida-aimall pyproject.toml
-    CALCULATION_ENTRY_POINT = "gaussianwfx"
+    CALCULATION_ENTRY_POINT = "aimall.gaussianwfx"
 
     def __init__(
         self,

aiida_aimall/parsers.py

@@ -21,7 +21,7 @@
 # from aiida.engine import ExitCode
 
 
-AimqbCalculation = CalculationFactory("aimall")
+AimqbCalculation = CalculationFactory("aimall.aimqb")
 
 
 class AimqbBaseParser(Parser):

docs/source/user_guide/get_started.rst

@@ -2,6 +2,8 @@
 Getting started
 ===============
 
+This guide was written for my group, but still including in docs for now - maybe you will find it useful. Near complete AiiDA setup and instructions.
+
 Installation
 ++++++++++++
 
@@ -78,9 +80,7 @@ Step 8: Install aiida-aimall
 ----------------------------
 ::
 
-    git clone https://github.com/kmlefran/aiida-aimall .
-    cd aiida-aimall
-    pip install -e .  # also installs aiida, if missing (but not postgres)
+    pip install aiida-aimall
     #verify that entry points are registered
     verdi plugin list aiida.calculations # should show aimall and gaussianwfx
     verdi plugin list aiida.parsers # should show aimqb.base and gaussianwfx

example/aiida-aimall_example.ipynb

@@ -77,7 +77,7 @@
     "# load controllers\n",
     "from aiida_aimall.controllers import AimAllSubmissionController, AimReorSubmissionController, GaussianSubmissionController, G16FragController\n",
     "# load the first workchain\n",
-    "MultiFragmentWorkChain = WorkflowFactory('multifrag')\n",
+    "MultiFragmentWorkChain = WorkflowFactory('aimall.multifrag')\n",
     "\n",
     "#Restart the daemons just to make sure they are on\n",
     "%verdi daemon stop\n",

pyproject.toml

@@ -80,25 +80,25 @@ docs = [
 ]
 
 [project.entry-points."aiida.data"]
-"aimall" = "aiida_aimall.data:AimqbParameters"
+"aimall.aimqb" = "aiida_aimall.data:AimqbParameters"
 
 [project.entry-points."aiida.calculations"]
-"aimall" = "aiida_aimall.calculations:AimqbCalculation"
-"gaussianwfx" = "aiida_aimall.calculations:GaussianWFXCalculation"
+"aimall.aimqb" = "aiida_aimall.calculations:AimqbCalculation"
+"aimall.gaussianwfx" = "aiida_aimall.calculations:GaussianWFXCalculation"
 
 [project.entry-points."aiida.parsers"]
-"aimqb.base" = "aiida_aimall.parsers:AimqbBaseParser"
-"aimqb.group" = "aiida_aimall.parsers:AimqbGroupParser"
-"gaussianwfx" = "aiida_aimall.parsers:GaussianWFXParser"
+"aimall.base" = "aiida_aimall.parsers:AimqbBaseParser"
+"aimall.group" = "aiida_aimall.parsers:AimqbGroupParser"
+"aimall.gaussianwfx" = "aiida_aimall.parsers:GaussianWFXParser"
 
 [project.entry-points."aiida.workflows"]
-"multifrag" = "aiida_aimall.workchains:MultiFragmentWorkChain"
-"g16opt" = "aiida_aimall.workchains:G16OptWorkchain"
-"aimreor" = "aiida_aimall.workchains:AIMAllReor"
-"optaimreor" = "aiida_aimall.workchains:OptAimReorSPAimWorkChain"
+"aimall.multifrag" = "aiida_aimall.workchains:MultiFragmentWorkChain"
+"aimall.g16opt" = "aiida_aimall.workchains:G16OptWorkchain"
+"aimall.aimreor" = "aiida_aimall.workchains:AIMAllReor"
+"aimall.optaimreor" = "aiida_aimall.workchains:OptAimReorSPAimWorkChain"
 
-[project.entry-points."aiida.cmdline.data"]
-"aimall" = "aiida_aimall.cli:data_cli"
+#[project.entry-points."aiida.cmdline.data"]
+#"aimall" = "aiida_aimall.cli:data_cli"
 
 [tool.flit.module]
 name = "aiida_aimall"