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meta.yaml.in
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meta.yaml.in
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package:
name: adcc
version: @ADCC_VERSION@
source:
path: ../
build:
ignore_run_exports:
- mkl
requirements:
build:
- {{ compiler('c') }}
- {{ compiler('cxx') }}
- python {{ python }}
- mkl-devel {{ mkl }}
- cmake >=3.2
- ninja
- ccache
host:
- python {{ python }}
- mkl-devel {{ mkl }}
- pybind11 >=2.6
# Testing:
- pytest
- pytest-cov
- pyyaml
# - psi4 # TODO Unfortunately installing psi4 here does not work.
# - pyscf # TODO Unfortunately pyscf neither
# Standard dependencies:
- numpy >=1.14
- h5py >=2.9
- scipy >=1.2
- matplotlib >=3.0
- tqdm >=4.30
- opt_einsum >=3.0
- pandas >=0.25.0
run:
- {{ pin_compatible('python', max_pin='x.x') }}
- {{ pin_compatible('mkl', upper_bound='2021.0') }}
- numpy >=1.14
- h5py >=2.9
- scipy >=1.2
- matplotlib >=3.0
- tqdm >=4.30
- opt_einsum >=3.0
- pandas >=0.25.0
test:
imports:
- adcc
requires:
- pytest
- mkl {{ mkl }}
commands:
- export PYLIB_EXT=`$PYTHON -c 'import sysconfig as s; print(s.get_config_var("EXT_SUFFIX"))'`
- test -f $PREFIX/lib/python{{ PY_VER }}/site-packages/libadcc$PYLIB_EXT
- test -f $PREFIX/lib/python{{ PY_VER }}/site-packages/adcc/lib/libadccore.so # [linux]
- test -f $PREFIX/lib/python{{ PY_VER }}/site-packages/adcc/lib/libadccore.dylib # [osx]
# TODO Proper testing done during build for now.
files:
- $PREFIX/lib/python{{ PY_VER }}/site-packages/adcc*
- $PREFIX/lib/python{{ PY_VER }}/site-packages/libadcc*
about:
home: https://adc-connect.org
dev_url: https://github.com/adc-connect/adcc
doc_url: https://adc-connect.org
license: GPL-3.0
license_family: GPL
license_file: {{ SRC_DIR }}/LICENSE
summary: "adcc: Seamlessly connect your program to ADC"
description: |
adcc (**ADC-connect**) is a python-based framework for performing
the calculation of molecular spectra and electronically excited states
based upon the algebraic-diagrammatic construction (ADC) approach.
Arbitrary host programs may be used to supply a
self-consistent field (SCF) reference to start off the ADC calculation.
Currently adcc comes with ready-to-use interfaces to four programs,
namely pyscf, psi4, VeloxChem or molsturm. Adding other SCF codes or
starting a calculation from
statically computed data can be easily achieved.