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1.6 kB · 88 lines
Nix
at master
1234567891011121314151617181920212223242526272829303132333435363738394041424344454647484950515253545556575859606162636465666768697071727374757677787980818283848586878889{ lib, buildPythonPackage, fetchFromGitHub,
# build-system cython, numpy, setuptools,
# dependencies datamodeldict, matplotlib, numericalunits, pandas, potentials, requests, scipy, toolz, xmltodict,
# tests phonopy, pytestCheckHook,
}:
buildPythonPackage (finalAttrs: { pname = "atomman"; version = "1.5.2"; pyproject = true;
src = fetchFromGitHub { owner = "usnistgov"; repo = "atomman"; tag = "v${finalAttrs.version}"; hash = "sha256-UmvMYVM1YmLvSaVLzWHdxYpRU+Z3z65cy7mfmDZfDG0="; };
build-system = [ cython numpy setuptools ];
dependencies = [ datamodeldict matplotlib numericalunits numpy pandas potentials requests scipy toolz xmltodict ];
pythonRelaxDeps = [ "atomman" ];
preCheck = '' # By default, pytestCheckHook imports atomman from the current directory # instead of from where `pip` installs it and fails due to missing Cython # modules. Fix this by removing atomman from the current directory. # rm -r atomman '';
nativeCheckInputs = [ phonopy pytestCheckHook ];
disabledTests = [ # needs network access to download database files "test_unique_shifts_prototype" ];
pythonImportsCheck = [ "atomman" ];
meta = { changelog = "https://github.com/usnistgov/atomman/blob/${finalAttrs.src.tag}/UPDATES.rst"; description = "Atomistic Manipulation Toolkit"; homepage = "https://github.com/usnistgov/atomman/"; license = lib.licenses.mit; maintainers = [ ]; };})