Merge pull request #43260 from Assassinkin/sumo

pythonPackages.sumo: init at 1.0.9 ( And other packages that sumo depends on)

4 files changed, 101 insertions, 0 deletions

diff --git a/pkgs/development/python-modules/palettable/default.nix b/pkgs/development/python-modules/palettable/default.nix
new file mode 100644
index 000000000000..6b2113352b46
--- /dev/null
+++ b/pkgs/development/python-modules/palettable/default.nix
@@ -0,0 +1,25 @@
+{ stdenv, buildPythonPackage, fetchPypi, pytest }:
+
+buildPythonPackage rec {
+  pname = "palettable";
+  version = "3.1.1";
+
+  src = fetchPypi {
+    inherit pname version;
+    sha256 = "0685b223a236bb7e2a900ef7a855ccf9a4027361c8acf400f3b350ea51870f80";
+  };
+
+  checkInputs = [ pytest ];
+ 
+  checkPhase = ''
+    pytest 
+  '';
+
+  meta = with stdenv.lib; {
+    description = "A library of color palettes";
+    homepage = https://jiffyclub.github.io/palettable/;
+    license = licenses.mit;
+    maintainers = with maintainers; [ psyanticy ];
+  };
+}
+
diff --git a/pkgs/development/python-modules/phonopy/default.nix b/pkgs/development/python-modules/phonopy/default.nix
new file mode 100644
index 000000000000..57ddeeeb8ec6
--- /dev/null
+++ b/pkgs/development/python-modules/phonopy/default.nix
@@ -0,0 +1,27 @@
+{ stdenv, buildPythonPackage, python, fetchPypi, numpy, pyyaml, matplotlib, h5py }:
+
+buildPythonPackage rec {
+  pname = "phonopy";
+  version = "1.13.2.13";
+
+  src = fetchPypi {
+    inherit pname version;
+    sha256 = "23970ecdf698e743f9204711e8edfbb33c97667f5f88c7bda3322abbc91d0682";
+  };
+
+  propagatedBuildInputs = [ numpy pyyaml matplotlib h5py ];
+  
+  checkPhase = ''
+    cd test/phonopy
+    ${python.interpreter} -m unittest discover -b
+    cd ../..
+  '';
+
+  meta = with stdenv.lib; {
+    description = "A package for phonon calculations at harmonic and quasi-harmonic levels";
+    homepage = https://atztogo.github.io/phonopy/;
+    license = licenses.bsd0;
+    maintainers = with maintainers; [ psyanticy ];
+  };
+}
+
diff --git a/pkgs/development/python-modules/pymatgen/default.nix b/pkgs/development/python-modules/pymatgen/default.nix
new file mode 100644
index 000000000000..874f7bfa3083
--- /dev/null
+++ b/pkgs/development/python-modules/pymatgen/default.nix
@@ -0,0 +1,25 @@
+{ stdenv, buildPythonPackage, fetchPypi, glibcLocales, numpy, pydispatcher, sympy, requests, monty, ruamel_yaml, six, scipy, tabulate, enum34, matplotlib, palettable, spglib, pandas }:
+
+buildPythonPackage rec {
+  pname = "pymatgen";
+  version = "2018.6.27";
+
+  src = fetchPypi {
+    inherit pname version;
+    sha256 = "8078af7fda4f9a07f1e389ffe08de3511213acdf9fb2ed9f9ffe89b9b12b8568";
+  };
+
+  nativeBuildInputs = [ glibcLocales ];
+  propagatedBuildInputs = [ numpy pydispatcher sympy requests monty ruamel_yaml six scipy tabulate enum34 matplotlib palettable spglib pandas ];
+  
+  # No tests in pypi tarball.
+  doCheck = false;
+
+  meta = with stdenv.lib; {
+    description = "A robust materials analysis code that defines core object representations for structures and molecules";
+    homepage = http://pymatgen.org/;
+    license = licenses.mit;
+    maintainers = with maintainers; [ psyanticy ];
+  };
+}
+
diff --git a/pkgs/development/python-modules/sumo/default.nix b/pkgs/development/python-modules/sumo/default.nix
new file mode 100644
index 000000000000..1b82f1a40105
--- /dev/null
+++ b/pkgs/development/python-modules/sumo/default.nix
@@ -0,0 +1,24 @@
+{ stdenv, buildPythonPackage, fetchFromGitHub, numpy, scipy, spglib, pymatgen, h5py, matplotlib, seekpath, phonopy }:
+
+buildPythonPackage rec {
+  pname = "sumo";
+  version = "1.0.9";
+
+  # No tests in Pypi tarball
+  src = fetchFromGitHub {
+    owner = "SMTG-UCL";
+    repo = "sumo";
+    rev = "v${version}";
+    sha256 = "1zw86qp9ycw2k0anw6pzvwgd3zds0z2cwy0s663zhiv9mnb5hx1n";
+  };
+
+  propagatedBuildInputs = [ numpy scipy spglib pymatgen h5py matplotlib seekpath phonopy ];
+  
+  meta = with stdenv.lib; {
+    description = "Toolkit for plotting and analysis of ab initio solid-state calculation data";
+    homepage = https://github.com/SMTG-UCL/sumo;
+    license = licenses.mit;
+    maintainers = with maintainers; [ psyanticy ];
+  };
+}
+