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Now skips tests with QE if PWSCF_COMMAND is not found #48

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merged 1 commit into from
Sep 14, 2019
Merged

Now skips tests with QE if PWSCF_COMMAND is not found #48

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12 changes: 10 additions & 2 deletions tests/test_OTF.py
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Original file line number Diff line number Diff line change
Expand Up @@ -22,7 +22,11 @@ def cleanup_espresso_run(target: str = None):
# ------------------------------------------------------
# test otf runs
# ------------------------------------------------------

@pytest.mark.skipif(not os.environ.get('PWSCF_COMMAND',
False), reason='PWSCF_COMMAND not found '
'in environment: Please install Quantum '
'ESPRESSO and set the PWSCF_COMMAND env. '
'variable to point to pw.x.')
def test_otf_h2():
"""
Test that an otf run can survive going for more steps
Expand Down Expand Up @@ -63,7 +67,11 @@ def test_otf_h2():
os.system('mv h2_otf.out test_outputs')
cleanup_espresso_run()


@pytest.mark.skipif(not os.environ.get('PWSCF_COMMAND',
False), reason='PWSCF_COMMAND not found '
'in environment: Please install Quantum '
'ESPRESSO and set the PWSCF_COMMAND env. '
'variable to point to pw.x.')
def test_otf_al():
"""
Test that an otf run can survive going for more steps
Expand Down
13 changes: 7 additions & 6 deletions tests/test_qe_util.py
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Original file line number Diff line number Diff line change
Expand Up @@ -2,8 +2,7 @@
import os
import sys
import numpy as np
from flare import struc
from flare.struc import Structure
from flare.struc import Structure, get_unique_species
from flare.qe_util import parse_qe_input, parse_qe_forces, run_espresso, \
edit_qe_input_positions, qe_input_to_structure

Expand Down Expand Up @@ -77,10 +76,12 @@ def test_input_to_structure(qe_input):
'./test_files/qe_output_1.out')
]
)
@pytest.mark.skipif(not os.environ.get('PWSCF_COMMAND',
False), reason='PWSCF_COMMAND not found '
'in environment: Please install Quantum '
'ESPRESSO and set the PWSCF_COMMAND env. '
'variable to point to pw.x.')
def test_espresso_calling(qe_input, qe_output):
assert os.environ.get('PWSCF_COMMAND',
False), 'PWSCF_COMMAND not found ' \
'in environment'

pw_loc = os.environ.get('PWSCF_COMMAND')
os.system(' '.join(['cp', qe_input, 'pwscf.in']))
Expand Down Expand Up @@ -111,7 +112,7 @@ def test_espresso_input_edit():
"""
os.system('cp test_files/qe_input_1.in .')
positions, species, cell, masses = parse_qe_input('./qe_input_1.in')
_, coded_species = struc.get_unique_species(species)
_, coded_species = get_unique_species(species)
structure = Structure(cell, coded_species, positions, masses,
species_labels=species)

Expand Down