molbar: init at 1.1.1

pkgs/development/python-modules/molbar/default.nix

@@ -0,0 +1,73 @@
+{ buildPythonPackage
+, python
+, pythonRelaxDepsHook
+, lib
+, gfortran
+, fetchgit
+, cmake
+, ninja
+, networkx
+, numpy
+, pandas
+, scipy
+, tqdm
+, joblib
+, numba
+, ase
+, scikit-build
+, dscribe
+, pyyaml
+, pytestCheckHook
+}:
+
+buildPythonPackage rec {
+  name = "MolBar";
+  version = "1.1.1";
+
+  src = fetchgit {
+    url = "https://git.rwth-aachen.de/bannwarthlab/molbar";
+    rev = "release_v${version}";
+    hash = "sha256-AFp2x8gil6nbZbgTZmuv+QAMImUMryyCc1by9U/ukYE=";
+  };
+
+  pyproject = true;
+
+  nativeBuildInputs = [
+    gfortran
+    pythonRelaxDepsHook
+  ];
+
+  pythonRelaxDeps = [ "networkx" ];
+
+  build-system = [
+    cmake
+    scikit-build
+    ninja
+  ];
+
+  dependencies = [
+    networkx
+    numpy
+    pandas
+    scipy
+    tqdm
+    joblib
+    numba
+    ase
+    dscribe
+    pyyaml
+  ];
+
+  nativeCheckInputs = [ pytestCheckHook ];
+
+  dontUseCmakeConfigure = true;
+
+  doCheck = false; # Doesn't find the fortran libs before installation
+
+  meta = with lib; {
+    description = "Unique molecular identifiers for molecular barcoding";
+    homepage = "https://git.rwth-aachen.de/bannwarthlab/molbar";
+    license = licenses.mit;
+    maintainers = [ maintainers.sheepforce ];
+  };
+}

pkgs/top-level/all-packages.nix

@@ -37679,6 +37679,8 @@ with pkgs;
 
   marvin = callPackage ../applications/science/chemistry/marvin { };
 
+  molbar = with python3Packages; toPythonApplication molbar;
+
   molden = callPackage ../applications/science/chemistry/molden { };
 
   mopac = callPackage ../applications/science/chemistry/mopac { };

pkgs/top-level/python-packages.nix

@@ -7679,6 +7679,8 @@ self: super: with self; {
 
   mohawk = callPackage ../development/python-modules/mohawk { };
 
+  molbar = callPackage ../development/python-modules/molbar { };
+
   molecule = callPackage ../development/python-modules/molecule { };
 
   molecule-plugins = callPackage ../development/python-modules/molecule/plugins.nix { };