Merge pull request #43260 from Assassinkin/sumo

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

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 ];
+  };
+}
+

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 ];
+  };
+}
+

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 ];
+  };
+}
+

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 ];
+  };
+}
+

pkgs/top-level/python-packages.nix

@@ -340,12 +340,16 @@ in {
 
   outcome = callPackage ../development/python-modules/outcome {};
 
+  palettable = callPackage ../development/python-modules/palettable { };
+
   pdf2image = callPackage ../development/python-modules/pdf2image { };
 
   pdfminer = callPackage ../development/python-modules/pdfminer_six { };
 
   pdfx = callPackage ../development/python-modules/pdfx { };
 
+  phonopy = callPackage ../development/python-modules/phonopy { };
+
   plantuml = callPackage ../tools/misc/plantuml { };
 
   Pmw = callPackage ../development/python-modules/Pmw { };
@@ -420,6 +424,8 @@ in {
   };
 
   pykerberos = callPackage ../development/python-modules/pykerberos { };
+  
+  pymatgen = callPackage ../development/python-modules/pymatgen { };
 
   pynisher = callPackage ../development/python-modules/pynisher { };
 
@@ -499,6 +505,8 @@ in {
 
   spglib = callPackage ../development/python-modules/spglib { };
 
+  sumo = callPackage ../development/python-modules/sumo { };
+
   supervise_api = callPackage ../development/python-modules/supervise_api { };
 
   syncserver = callPackage ../development/python-modules/syncserver {};