41 lines
1.4 KiB
Nix
41 lines
1.4 KiB
Nix
{ buildPythonPackage, lib, fetchPypi, fetchpatch, numpy
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, pydantic, pint, 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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# FIXME: Fixed upstream but not released yet. Nevertheless critical for correct behaviour.
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# See https://github.com/MolSSI/QCElemental/pull/265
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patches = [
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(fetchpatch {
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name = "SearchPath1.patch";
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url = "https://github.com/MolSSI/QCElemental/commit/2211a4e59690bcb14265a60f199a5efe74fe44db.diff";
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sha256 = "1ibjvmdrc103jdj79xrr11y5yji5hc966rm4ihfhfzgbvfkbjg2l";
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})
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(fetchpatch {
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name = "SearchPath2.patch";
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url = "https://github.com/MolSSI/QCElemental/commit/5a32ce33e8142047b0a00d0036621fe2750e872a.diff";
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sha256 = "0gmg70vdps7k6alqclwdlxkli9d8s1fphbdvyl8wy8xrh46jw6rk";
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})
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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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