From 5dbdd6f664c6729664612a8e53d15d568d8ce9a5 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Tue, 11 Jun 2024 12:00:22 +0200
Subject: [PATCH 1/2] python3.pkgs.dscribe: init at 2.1.1

---
 .../python-modules/dscribe/default.nix        | 47 +++++++++++++++++++
 pkgs/top-level/python-packages.nix            |  2 +
 2 files changed, 49 insertions(+)
 create mode 100644 pkgs/development/python-modules/dscribe/default.nix

diff --git a/pkgs/development/python-modules/dscribe/default.nix b/pkgs/development/python-modules/dscribe/default.nix
new file mode 100644
index 000000000000..0df77d3e6805
--- /dev/null
+++ b/pkgs/development/python-modules/dscribe/default.nix
@@ -0,0 +1,47 @@
+{ buildPythonPackage
+, lib
+, fetchFromGitHub
+, numpy
+, scipy
+, ase
+, joblib
+, sparse
+, pybind11
+, scikit-learn
+, pytestCheckHook
+}:
+
+buildPythonPackage rec {
+  name = "dscribe";
+  version = "2.1.1";
+
+  src = fetchFromGitHub {
+    owner = "singroup";
+    repo = "dscribe";
+    rev = "v${version}";
+    fetchSubmodules = true; # Bundles a specific version of Eigen
+    hash = "sha256-2JY24cR2ie4+4svVWC4rm3Iy6Wfg0n2vkINz032kPWc=";
+  };
+
+  pyproject = true;
+
+  build-system = [
+    pybind11
+  ];
+
+  dependencies = [
+    numpy
+    scipy
+    ase
+    joblib
+    sparse
+    scikit-learn
+  ];
+
+  meta = with lib; {
+    description = "Machine learning descriptors for atomistic systems";
+    homepage = "https://github.com/SINGROUP/dscribe";
+    license = licenses.asl20;
+    maintainers = [ maintainers.sheepforce ];
+  };
+}
diff --git a/pkgs/top-level/python-packages.nix b/pkgs/top-level/python-packages.nix
index 91275e4f15a7..e6479c7ce421 100644
--- a/pkgs/top-level/python-packages.nix
+++ b/pkgs/top-level/python-packages.nix
@@ -3592,6 +3592,8 @@ self: super: with self; {
 
   dropmqttapi = callPackage ../development/python-modules/dropmqttapi { };
 
+  dscribe  = callPackage ../development/python-modules/dscribe { };
+
   ds-store = callPackage ../development/python-modules/ds-store { };
 
   ds4drv = callPackage ../development/python-modules/ds4drv { };

From fdb30ac70277a43d1d0e5c17bf411ce6145dd803 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Tue, 11 Jun 2024 12:00:59 +0200
Subject: [PATCH 2/2] molbar: init at 1.1.1

---
 .../python-modules/molbar/default.nix         | 73 +++++++++++++++++++
 pkgs/top-level/all-packages.nix               |  2 +
 pkgs/top-level/python-packages.nix            |  2 +
 3 files changed, 77 insertions(+)
 create mode 100644 pkgs/development/python-modules/molbar/default.nix

diff --git a/pkgs/development/python-modules/molbar/default.nix b/pkgs/development/python-modules/molbar/default.nix
new file mode 100644
index 000000000000..ada2c6cfb535
--- /dev/null
+++ b/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 ];
+  };
+}
diff --git a/pkgs/top-level/all-packages.nix b/pkgs/top-level/all-packages.nix
index 44f640d30b5a..b6958d16a682 100644
--- a/pkgs/top-level/all-packages.nix
+++ b/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 { };
diff --git a/pkgs/top-level/python-packages.nix b/pkgs/top-level/python-packages.nix
index e6479c7ce421..c6bf2590250f 100644
--- a/pkgs/top-level/python-packages.nix
+++ b/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 { };