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# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
from spack.package import *
class PyAbipy(PythonPackage):
"""Python package to automate ABINIT calculations and analyze
the results."""
homepage = "https://github.com/abinit/abipy"
pypi = "abipy/abipy-0.2.0.tar.gz"
version("0.9.3", sha256="2f750c1ddcf78d0ec77c1bd44624ff96f80436307237589c02da127106514b75")
version("0.2.0", sha256="c72b796ba0f9ea4299eac3085bede092d2652e9e5e8074d3badd19ef7b600792")
variant("gui", default=False, description="Build the GUI")
variant("ipython", default=False, when="@0.2.0", description="Build IPython support")
depends_on("py-setuptools", type="build")
# in newer pip versions --install-option does not exist
depends_on("py-pip@:23.0", when="+ipython", type="build")
depends_on("py-monty", when="@0.7:", type=("build", "run"))
depends_on("py-tabulate", type=("build", "run"))
depends_on("py-apscheduler", when="@0.9:", type=("build", "run"))
depends_on("py-apscheduler@2.1.0", when="@:0.8", type=("build", "run"))
depends_on("py-pydispatcher@2.0.5:", type=("build", "run"))
depends_on("py-tqdm", type=("build", "run"))
depends_on("py-pyyaml@3.11:", type=("build", "run"))
depends_on("py-pandas", type=("build", "run"))
depends_on("py-numpy", type=("build", "run"))
depends_on("py-numpy@1.9:", when="@0.2.0", type=("build", "run"))
depends_on("py-scipy", type=("build", "run"))
depends_on("py-scipy@0.14:", when="@0.2.0", type=("build", "run"))
depends_on("py-spglib", type=("build", "run"))
depends_on("py-pymatgen@2022.0.14:", when="@0.9.2:", type=("build", "run"))
depends_on("py-pymatgen@4.7.2:", type=("build", "run"))
depends_on("py-netcdf4", type=("build", "run"))
depends_on("py-matplotlib", type=("build", "run"))
depends_on("py-matplotlib@1.5:", when="@0.2.0", type=("build", "run"))
depends_on("py-seaborn", type=("build", "run"))
depends_on("py-plotly", when="@0.9.1:", type=("build", "run"))
depends_on("py-ipython", when="@0.9.1:", type=("build", "run"))
depends_on("py-chart-studio", when="@0.9.1:", type=("build", "run"))
with when("+gui"):
depends_on("py-wxpython", type=("build", "run"))
depends_on("py-wxmplot", type=("build", "run"))
with when("+ipython"):
depends_on("py-ipython", type=("build", "run"))
depends_on("py-jupyter", type=("build", "run"))
depends_on("py-nbformat", type=("build", "run"))
# Historical dependencies
depends_on("py-six", when="@:0.6", type=("build", "run"))
depends_on("py-html2text", when="@:0.6", type=("build", "run"))
depends_on("py-prettytable", when="@:0.5", type=("build", "run"))
@when("0.2.0")
def install_options(self, spec, prefix):
args = []
if "+ipython" in spec:
args.append("--with-ipython")
return args
@property
def skip_modules(self):
modules = []
if self.spec.satisfies("~gui"):
modules.append("abipy.gui")
return modules
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