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Merge pull request #43260 from Assassinkin/sumo

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pythonPackages.sumo: init at 1.0.9 ( And other packages that sumo depends on)
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Robert Schütz 2018-08-02 14:51:37 +02:00 committed by GitHub
commit de880be9a2
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5 changed files with 109 additions and 0 deletions
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25
pkgs/development/python-modules/palettable/default.nix Normal file
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@ -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 ];
};
}

27
pkgs/development/python-modules/phonopy/default.nix Normal file
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@ -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 ];
};
}

25
pkgs/development/python-modules/pymatgen/default.nix Normal file
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@ -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 ];
};
}

24
pkgs/development/python-modules/sumo/default.nix Normal file
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@ -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 ];
};
}

8
pkgs/top-level/python-packages.nix
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@ -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 {};