Feature: microstructure unification (#32)

* Rephrase module docstring

* proposal of first utility function

* placeholders for alternative aproaches

* new entrypoints for alternate calc strategies

* split strategies, mostly Stashed work

* strategy selection

* anti-duplication untilities

* add development sandbox

* reconfigure entry-points

* restructured codebase for calc strategy subclassing

* properly finds output and extracts "average" data

* fixed bug with confirmation

* execute_fans currying

* arraydata_equal func

* fixed bug with fetch ArrayData

* cement version specifier for tutorial env

* satisfy ruff

Author: ethan-shanahan

.gitignore

@@ -61,11 +61,14 @@ diff.md
 # Lock file
 *.lock
 
-# tutorial required files
+# Tutorial required files
 !tutorial_dataset.h5
 
-# tutorial generated files
+# Tutorial generated files
 configure_profile.yaml
 configure_computer.yaml
 configure_code.yaml
 .aiida_run
+
+# Development test sandbox
+test_dev

pyproject.toml

@@ -23,11 +23,15 @@ dependencies = [
 ]
 
 # Entry Points
-[project.entry-points]
-"aiida.data" = { "fans" = "aiida_fans.data:FANSParameters" }
-"aiida.calculations" = { "fans" = "aiida_fans.calculations:FANSCalculation" }
-"aiida.parsers" = { "fans" = "aiida_fans.parsers:FANSParser" }
-"aiida.cmdline.data" = { "fans" = "aiida_fans.cli:data_cli" }
+[project.entry-points."aiida.data"]
+"fans" = "aiida_fans.data:FANSParameters"
+[project.entry-points."aiida.calculations"]
+"fans.stashed" = "aiida_fans.calculations:FansStashedCalculation"
+"fans.fragmented" = "aiida_fans.calculations:FansFragmentedCalculation"
+[project.entry-points."aiida.parsers"]
+"fans" = "aiida_fans.parsers:FansParser"
+[project.entry-points."aiida.cmdline.data"]
+"fans" = "aiida_fans.cli:data_cli"
 
 # Build System
 [build-system]
@@ -56,7 +60,7 @@ platforms = ["linux-64"]
 [tool.pixi.feature.self]
 pypi-dependencies = {aiida-fans = { path = ".", editable = true }}
 [tool.pixi.feature.plugin]
-dependencies = {aiida-fans = "0.1.5"}
+dependencies = {aiida-fans = "==0.1.5"}
 # [tool.pixi.feature.aiida]
 # dependencies = {aiida-core = "2.6.*"}
 [tool.pixi.feature.fans]