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use conda qcel in CI (#1315)

* Update .travis.yml

* Update appveyor.yml

* Update .codecov.yml

* Update appveyor.yml

* disp: fix broken dftd3 in pytest

* Update .codecov.yml
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loriab authored and amjames committed Nov 1, 2018
1 parent ca51fe6 commit abfc5e14d9d72749ed5ab1469b8bd33aba4c4ff7
Showing with 16 additions and 15 deletions.
  1. +1 −1 .travis.yml
  2. +2 −1 appveyor.yml
  3. +13 −13 tests/pytest/test_addons.py
@@ -144,7 +144,7 @@ install:
- conda info -a
- conda create -q -n p4env python=$PYTHON_VER psi4 --only-deps -c psi4/label/dev
- source activate p4env
- conda install dftd3 gcp resp pint pylibefp pybind11=2.2.3 -c psi4/label/dev # snsmp2
- conda install dftd3 gcp resp qcelemental pylibefp pybind11=2.2.3 -c psi4/label/dev # snsmp2
- conda list
before_script:
- python -V
@@ -21,12 +21,13 @@ install:
networkx
ninja
numpy
pint
pybind11
pytest
python=3.6
- conda clean --all
- activate %CONDA_ENV%
- conda install --channel psi4
qcelemental
- conda list

before_build:
@@ -196,16 +196,16 @@ def test_dftd3():

psi4.print_stdout(' -D correction from Py-side')
eneyne.update_geometry()
E, G = eneyne.run_dftd3('b3lyp', 'd2gr')
E, G = eneyne.run_dftd3('b3lyp', 'd2')
assert psi4.compare_values(ref_d2[0], E, 7, 'Ethene-Ethyne -D2')
mA = eneyne.extract_subsets(1)
E, G = mA.run_dftd3('b3lyp', 'd2gr')
E, G = mA.run_dftd3('b3lyp', 'd2')
assert psi4.compare_values(ref_d2[1], E, 7, 'Ethene -D2')
mB = eneyne.extract_subsets(2)
E, G = mB.run_dftd3('b3lyp', 'd2gr')
E, G = mB.run_dftd3('b3lyp', 'd2')
assert psi4.compare_values(ref_d2[2], E, 7, 'Ethyne -D2')
#mBcp = eneyne.extract_subsets(2,1)
#E, G = mBcp.run_dftd3('b3lyp', 'd2gr')
#E, G = mBcp.run_dftd3('b3lyp', 'd2')
#compare_values(ref_d2[2], E, 7, 'Ethyne(CP) -D2')

E, G = eneyne.run_dftd3('b3lyp', 'd3zero')
@@ -242,16 +242,16 @@ def test_dftd3():

psi4.print_stdout(' -D correction from C-side')
psi4.activate(mA)
#psi4.energy('b3lyp-d2p4')
#psi4.energy('b3lyp-d2', engine='libdisp')
#assert psi4.compare_values(ref_d2[1], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D2 (calling psi4 Disp class)')
#psi4.energy('b3lyp-d2gr')
#psi4.energy('b3lyp-d2')
#assert psi4.compare_values(ref_d2[1], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D2 (calling dftd3 -old)')
#psi4.energy('b3lyp-d3zero')
#assert psi4.compare_values(ref_d3zero[1], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D3 (calling dftd3 -zero)')
psi4.energy('b3lyp-d3bj')
assert psi4.compare_values(ref_d3bj[1], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D3 (calling dftd3 -bj)')

psi4.energy('b3lyp-d2')
psi4.energy('b3lyp-d2', engine='libdisp')
assert psi4.compare_values(ref_d2[1], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D2 (alias)')
#psi4.energy('b3lyp-d3')
#assert psi4.compare_values(ref_d3zero[1], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D3 (alias)')
@@ -263,10 +263,10 @@ def test_dftd3():
psi4.print_stdout(' non-default -D correction from C-side')
psi4.activate(mB)
#psi4.set_options({'dft_dispersion_parameters': [0.75]})
#psi4.energy('b3lyp-d2p4')
#psi4.energy('b3lyp-d2', engine='libdisp')
#assert psi4.compare_values(ref_pbe_d2[2], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D2 (calling psi4 Disp class)')
#psi4.set_options({'dft_dispersion_parameters': [0.75, 20.0]})
#psi4.energy('b3lyp-d2gr')
#psi4.energy('b3lyp-d2')
#assert psi4.compare_values(ref_pbe_d2[2], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D2 (calling dftd3 -old)')
#psi4.set_options({'dft_dispersion_parameters': [1.0, 0.722, 1.217, 14.0]})
#psi4.energy('b3lyp-d3zero')
@@ -276,7 +276,7 @@ def test_dftd3():
assert psi4.compare_values(ref_pbe_d3bj[2], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D3 (calling dftd3 -bj)')

psi4.set_options({'dft_dispersion_parameters': [0.75]})
psi4.energy('b3lyp-d2')
psi4.energy('b3lyp-d2', engine='dftd3')
assert psi4.compare_values(ref_pbe_d2[2], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D2 (alias)')
psi4.set_options({'dft_dispersion_parameters': [1.0, 0.722, 1.217, 14.0]})
psi4.energy('b3lyp-d3')
@@ -291,13 +291,13 @@ def test_dftd3():

psi4.print_stdout(' non-default -D correction from Py-side')
eneyne.update_geometry()
eneyne.run_dftd3('b3lyp', 'd2gr', {'s6': 0.75})
eneyne.run_dftd3('b3lyp', 'd2', {'s6': 0.75})
assert psi4.compare_values(ref_pbe_d2[0], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene-Ethyne -D2')
mA = eneyne.extract_subsets(1)
mA.run_dftd3('b3lyp', 'd2gr', {'s6': 0.75})
mA.run_dftd3('b3lyp', 'd2', {'s6': 0.75})
assert psi4.compare_values(ref_pbe_d2[1], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D2')
mB = eneyne.extract_subsets(2)
mB.run_dftd3('b3lyp', 'd2gr', {'s6': 0.75})
mB.run_dftd3('b3lyp', 'd2', {'s6': 0.75})
assert psi4.compare_values(ref_pbe_d2[2], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethyne -D2')

eneyne.run_dftd3('b3lyp', 'd3zero', {'s6': 1.0, 's8': 0.722, 'sr6': 1.217, 'alpha6': 14.0})

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