duello 0.1.4__tar.gz → 0.1.6__tar.gz

duello-0.1.6/.cargo/config.toml

@@ -0,0 +1,2 @@
+[env]
+CMAKE_POLICY_VERSION_MINIMUM="3.16"

{duello-0.1.4 → duello-0.1.6}/.gitignore

@@ -2,6 +2,10 @@
 # will have compiled files and executables
 debug/
 target/
+*.vmd
+*.json
+log
+*.tga
 
 # Remove Cargo.lock from gitignore if creating an executable, leave it for libraries
 # More information here https://doc.rust-lang.org/cargo/guide/cargo-toml-vs-cargo-lock.html

{duello-0.1.4 → duello-0.1.6}/.vscode/settings.json

@@ -87,9 +87,14 @@
         "utility": "cpp"
     },
     "rust-analyzer.showUnlinkedFileNotification": false,
-    "rust-analyzer.cargo.features": [
-    
-        "serde"
-    ],
-    "rust-analyzer.cargo.noDefaultFeatures": false
+    "rust-analyzer.cargo.noDefaultFeatures": false,
+    "rust-analyzer.checkOnSave": true,
+    "editor.tabCompletion": "on",
+    "python.languageServer": "Pylance",  // or "Default"
+    "python.autoComplete.addBrackets": true,
+    "editor.quickSuggestions": {
+        "other": true,
+        "comments": false,
+        "strings": true
+    }
 }

duello-0.1.6/.zenodo.json

@@ -0,0 +1,30 @@
+{
+    "title": "Duello - Virial Coefficient and Dissociation Constant Estimation for Rigid Macromolecules",
+    "description": "Duello is a tool to evaluate the two-body partition function between rigid bodies, performing a statistical mechanical average over inter-molecular orientations using subdivided icosahedrons. The osmotic second virial coefficient; binary dissociation constant; and the potential of mean force is calculated.",
+    "creators": [
+        {
+            "name": "Mikael Lund",
+            "affiliation": "Division of Theoretical Chemistry, Department of Chemistry, Lund University, Sweden",
+            "orcid": "0000-0001-8178-8175"
+        }
+    ],
+    "contributors": [
+        {"type": "Researcher", "name": "Isabel Vinterbladh", "orcid": "0009-0007-0801-2611"}
+    ],
+    "keywords": [
+        "statistical thermodynamics",
+        "virial coefficient",
+        "intermolecular interactions",
+        "molecular simulation",
+        "docking"
+    ],
+    "related_identifiers": [
+        {
+            "scheme": "url",
+            "identifier": "https://github.com/mlund/duello",
+            "relation": "isSupplementTo"
+        }
+    ],
+    "access_right": "open",
+    "upload_type": "software"
+}