add tests to GH

.github/workflows/docs.yaml

@@ -1,7 +1,7 @@
 name: Docs
 on:
   push:
-    branches: [main, 20240719-view]
+    branches: [main]
 permissions:
   contents: read
   pages: write

.github/workflows/tests.yaml

@@ -0,0 +1,21 @@
+name: Tests
+on:
+  push:
+    branches:
+      - "**"
+  pull_request:
+    branches:
+      - "**"
+jobs:
+  test:
+    name: Run Tests
+    runs-on: ubuntu-latest
+    steps:
+      - name: Checkout repository
+        uses: actions/checkout@v4
+      - name: Setup Rust
+        uses: dtolnay/rust-toolchain@stable
+      - name: Configure cache
+        uses: Swatinem/rust-cache@v2
+      - name: Run tests
+        run: cargo test --verbose

src/lib.rs

@@ -10,9 +10,9 @@
 //!
 //! ## Usage
 //!
-//! ```rust
-//! use pymolparsing::psedata::PSEData;
-//! let pse_data = PSEData::load("path/to/file.pse");
+//! ```no_run
+//! use pseutils::pymolparsing::psedata::PSEData;
+//! let psedata = PSEData::load("path/to/file.pse").expect("local pse path");
 //! // Work with the loaded PSE data
 //! psedata.to_disk_full("my_output_directory");
 //! ```

tests/mol-spec-data/1cbs/annotations.cif

@@ -0,0 +1,39 @@
+# Test annotations #
+
+# Chain Annotation (label)
+loop_
+_mvs_test_chain_label_annotation.label_asym_id 
+_mvs_test_chain_label_annotation.label_entity_id 
+_mvs_test_chain_label_annotation.tooltip
+_mvs_test_chain_label_annotation.color
+# polymer
+A . polymer '#AAAAAA'
+# REA ligand 
+B . ligand  '#FF0000'
+
+# Residue Annotation (auth)
+loop_
+_mvs_test_auth_residue_annotation.auth_asym_id
+_mvs_test_auth_residue_annotation.auth_seq_id
+_mvs_test_auth_residue_annotation.pdbx_PDB_ins_code
+_mvs_test_auth_residue_annotation.tooltip
+_mvs_test_auth_residue_annotation.color
+# not possible to annotate the whole polymer using this
+# REA ligand
+A 200 . ligand  '#FF0000'
+
+# Residue Range Annotation (auth)
+loop_
+_mvs_test_auth_residue_range_annotation.auth_asym_id
+_mvs_test_auth_residue_range_annotation.beg_auth_seq_id
+_mvs_test_auth_residue_range_annotation.beg_pdbx_PDB_ins_code
+_mvs_test_auth_residue_range_annotation.end_auth_seq_id
+_mvs_test_auth_residue_range_annotation.end_pdbx_PDB_ins_code
+_mvs_test_auth_residue_range_annotation.tooltip
+_mvs_test_auth_residue_range_annotation.color
+# polymer
+A 1 . 137 . polymer '#AAAAAA'
+# REA ligand
+A 200 . 200 . ligand '#FF0000'
+
+#

tests/mol-spec-data/1cbs/auth_residue.json

@@ -0,0 +1,3 @@
+[
+    { "auth_asym_id": "A", "auth_seq_id": 200, "pdbx_PDB_ins_code": null, "tooltip": "ligand", "color": "#FF0000" }
+]

tests/mol-spec-data/1cbs/auth_residue_range.json

@@ -0,0 +1,7 @@
+{
+    "auth_asym_id": ["A", "A"],
+    "beg_auth_seq_id": [1, 200],
+    "end_auth_seq_id": [137, 200],
+    "tooltip": ["polymer", "ligand"],
+    "color": ["#121212", "#FF0000"]
+}

tests/mol-spec-data/1cbs/chain_label.json

@@ -0,0 +1,4 @@
+[
+    { "label_asym_id": "A", "label_entity_id": null, "tooltip": "polymer", "color": "#121212" },
+    { "label_asym_id": "B", "label_entity_id": null, "tooltip": "ligand", "color": "#FF0000" }
+]

tests/mol-spec-data/1cbs/components.cif

@@ -0,0 +1,14 @@
+# Test annotations #
+
+# Component Selection
+loop_
+_mvs_test_component1.label_asym_id
+_mvs_test_component1.label_entity_id
+# polymer
+A .
+
+loop_
+_mvs_test_component1.label_asym_id
+_mvs_test_component1.label_entity_id
+# REA ligand
+B .

tests/mol-spec-data/1cbs/custom-multicategory.cif

@@ -0,0 +1,50 @@
+data_block1
+
+# Test annotations #
+
+# Chain Annotation (label)
+loop_
+_color.label_asym_id 
+_color.label_entity_id 
+_color.type_symbol
+_color.label_atom_id
+_color.tooltip
+_color.color
+# polymer
+A . . . polymer '#AAAAAA'
+# REA ligand 
+B . . . ligand  '#FF0000'
+B . C . ligand  '#0044FF'
+B . . C2 ligand  '#00FFFF'
+
+
+data_block2
+
+# Chain Annotation (label)
+loop_
+_weather_forecast.day
+_weather_forecast.temperature
+monday 20
+tuesday 20
+wednesday 0
+
+loop_
+_color.label_asym_id 
+_color.label_entity_id 
+_color.type_symbol
+_color.label_atom_id
+_color.tooltip
+_color.color
+_color.secondary_color
+A . . . polymer green orange
+B . . . ligand blue yellow
+
+loop_
+_black_is_good.label_asym_id 
+_black_is_good.label_entity_id 
+_black_is_good.type_symbol
+_black_is_good.label_atom_id
+_black_is_good.tooltip
+_black_is_good.color
+A . . . polymer black
+B . . . ligand black

tests/mol-spec-data/1cbs/custom.cif

@@ -0,0 +1,16 @@
+# Test annotations #
+
+# Chain Annotation (label)
+loop_
+_color.label_asym_id 
+_color.label_entity_id 
+_color.type_symbol
+_color.label_atom_id
+_color.tooltip
+_color.color
+# polymer
+A . . . polymer '#AAAAAA'
+# REA ligand 
+B . . . ligand  '#FF0000'
+B . C . ligand  '#0044FF'
+B . . C2 ligand  '#00FFFF'