Automatic orbital wise analysis functionality in analyze module

.github/workflows/python-package.yml

@@ -17,7 +17,7 @@ jobs:
       fail-fast: false
       matrix:
         python-version: ["3.9", "3.10", "3.11"]
-        split: [1, 2, 3, 4, 5]  # Number of splits
+        split: [1, 2, 3, 4, 5, 6]  # Number of splits
 
     steps:
     - uses: actions/checkout@v3
@@ -41,7 +41,7 @@ jobs:
       # run this locally to update tests durations
       # pytest --cov=lobsterpy --cov-append --splits 1 --group 1 --durations-path ./lobsterpy/TestData/.pytest-split-durations --store-durations
       run: |
-        pytest --cov=lobsterpy --cov-report term-missing --cov-append --splits 5 --group ${{ matrix.split }} --durations-path ./lobsterpy/TestData/.pytest-split-durations
+        pytest --cov=lobsterpy --cov-report term-missing --cov-append --splits 6 --group ${{ matrix.split }} --durations-path ./lobsterpy/TestData/.pytest-split-durations
     - name: Upload coverage
       uses: actions/upload-artifact@v3
       with:

lobsterpy/cli.py

@@ -334,7 +334,22 @@ def get_parser() -> argparse.ArgumentParser:
         help="Only bonds that are stronger than cutoff_icoxx *strongest ICOHP "
         " (ICOBI or ICOOP) will be considered for automatic analysis.",
     )
-
+    auto_group.add_argument(
+        "--orbitalresolved",
+        "--orbital-resolved",
+        action="store_true",
+        default=False,
+        help="Will switch on orbital resolved analysis of (I)COHPs or (I)COBIs or (I)COOPs with all relevant orbitals.",
+    )
+    auto_group.add_argument(
+        "--orbitalcutoff",
+        "--orbital-cutoff",
+        type=float,
+        default=0.05,
+        help="Will only work when orbital wise analysis is switched on (--orbitalresolved) "
+        "and only orbital interactions that are stronger than orbitalintcutoff * 100 of relevant "
+        "bonds (ICOHP or ICOBI or ICOOP) will be considered in automatic analysis.",
+    )
     analysis_switch = argparse.ArgumentParser(add_help=False)
     analysis_group = analysis_switch.add_argument_group(
         "Switch type of analysis or plots"
@@ -367,6 +382,14 @@ def get_parser() -> argparse.ArgumentParser:
         "If not set, plots will consists of summed cohps. (This argument works only"
         "for interactive plots) ",
     )
+    interactive_plotter_group.add_argument(
+        "--orbitalplot",
+        "--orbital-plot",
+        action="store_true",
+        help="Will generate automatic interactive (I)COHP or (I)COBI or (I)COOP plots with all relevant orbitals "
+        "If used along with  --labelresolved arg, plots will be further label resolved else,"
+        "plots will consists of summed orbital cohps. ",
+    )
 
     auto_group.add_argument(
         "--calcqualityjson",
@@ -680,6 +703,8 @@ def run(args):
             are_cobis=args.cobis,
             noise_cutoff=args.noisecutoff,
             cutoff_icohp=args.cutofficohp,
+            orbital_cutoff=args.orbitalcutoff,
+            orbital_resolved=args.orbitalresolved,
         )
 
         describe = Description(analysis_object=analyse)
@@ -747,6 +772,7 @@ def run(args):
             sigma=sigma,
             hide=args.hideplot,
             label_resolved=args.labelresolved,
+            orbital_resolved=args.orbitalplot,
         )
 
     if args.action == "plot":