Merge pull request #124375 from sheepforce/qcelemental
QCElemental: init at 0.20.0
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commit
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@ -9161,6 +9161,12 @@
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githubId = 1443459;
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githubId = 1443459;
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name = "Sheena Artrip";
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name = "Sheena Artrip";
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};
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};
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sheepforce = {
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email = "phillip.seeber@googlemail.com";
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github = "sheepforce";
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githubId = 16844216;
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name = "Phillip Seeber";
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};
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sheganinans = {
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sheganinans = {
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email = "sheganinans@gmail.com";
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email = "sheganinans@gmail.com";
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github = "sheganinans";
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github = "sheganinans";
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26
pkgs/development/python-modules/qcelemental/default.nix
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26
pkgs/development/python-modules/qcelemental/default.nix
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@ -0,0 +1,26 @@
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{ buildPythonPackage, lib, fetchPypi, numpy, pydantic, pint,
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networkx, pytestrunner, pytestcov, pytest
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} :
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buildPythonPackage rec {
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pname = "qcelemental";
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version = "0.20.0";
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checkInputs = [ pytestrunner pytestcov pytest ];
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propagatedBuildInputs = [ numpy pydantic pint networkx ];
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src = fetchPypi {
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inherit pname version;
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sha256 = "141vw36fmacj897q26kq2bl9l0d23lyqjfry6q46aa9087dcs7ni";
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};
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doCheck = true;
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meta = with lib; {
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description = "Periodic table, physical constants, and molecule parsing for quantum chemistry.";
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homepage = "http://docs.qcarchive.molssi.org/projects/qcelemental/en/latest/";
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license = licenses.bsd3;
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platforms = platforms.linux;
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maintainers = [ maintainers.sheepforce ];
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};
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}
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@ -7007,6 +7007,8 @@ in {
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qasm2image = throw "qasm2image is no longer maintained (since November 2018), and is not compatible with the latest pythonPackages.qiskit versions."; # added 2020-12-09
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qasm2image = throw "qasm2image is no longer maintained (since November 2018), and is not compatible with the latest pythonPackages.qiskit versions."; # added 2020-12-09
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qcelemental = callPackage ../development/python-modules/qcelemental { };
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qdarkstyle = callPackage ../development/python-modules/qdarkstyle { };
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qdarkstyle = callPackage ../development/python-modules/qdarkstyle { };
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qdldl = callPackage ../development/python-modules/qdldl { };
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qdldl = callPackage ../development/python-modules/qdldl { };
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