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Dependencies: update the aiida-pseudo
requirements
#609
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Original file line number | Diff line number | Diff line change |
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@@ -1,14 +1,10 @@ | ||
# -*- coding: utf-8 -*- | ||
"""Tests for the ``calculation launch cp`` command.""" | ||
import pytest | ||
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from aiida_quantumespresso.cli.calculations.cp import launch_calculation | ||
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@pytest.mark.usefixtures('clear_database_before_test') | ||
def test_command_base(run_cli_process_launch_command, fixture_code, generate_upf_family): | ||
def test_command_base(run_cli_process_launch_command, fixture_code, sssp): | ||
"""Test invoking the calculation launch command with only required inputs.""" | ||
code = fixture_code('quantumespresso.cp').store() | ||
family = generate_upf_family() | ||
options = ['-X', code.full_label, '-F', family.label] | ||
options = ['-X', code.full_label, '-F', sssp.label] | ||
run_cli_process_launch_command(launch_calculation, options=options) |
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Original file line number | Diff line number | Diff line change |
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@@ -1,15 +1,11 @@ | ||
# -*- coding: utf-8 -*- | ||
"""Tests for the ``calculation launch neb`` command.""" | ||
import pytest | ||
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from aiida_quantumespresso.cli.calculations.neb import launch_calculation | ||
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@pytest.mark.usefixtures('clear_database_before_test') | ||
def test_command_base(run_cli_process_launch_command, fixture_code, generate_upf_family, generate_structure): | ||
def test_command_base(run_cli_process_launch_command, fixture_code, sssp, generate_structure): | ||
"""Test invoking the calculation launch command with only required inputs.""" | ||
code = fixture_code('quantumespresso.neb').store() | ||
family = generate_upf_family() | ||
structures = [generate_structure().store().pk, generate_structure().store().pk] | ||
options = ['-X', code.full_label, '-F', family.label, '-s'] + structures | ||
options = ['-X', code.full_label, '-F', sssp.label, '-s'] + structures | ||
run_cli_process_launch_command(launch_calculation, options=options) |
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Original file line number | Diff line number | Diff line change |
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@@ -1,14 +1,10 @@ | ||
# -*- coding: utf-8 -*- | ||
"""Tests for the ``calculation launch pw`` command.""" | ||
import pytest | ||
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from aiida_quantumespresso.cli.calculations.pw import launch_calculation | ||
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@pytest.mark.usefixtures('clear_database_before_test') | ||
def test_command_base(run_cli_process_launch_command, fixture_code, generate_upf_family): | ||
def test_command_base(run_cli_process_launch_command, fixture_code, sssp): | ||
"""Test invoking the calculation launch command with only required inputs.""" | ||
code = fixture_code('quantumespresso.pw').store() | ||
family = generate_upf_family() | ||
options = ['-X', code.full_label, '-F', family.label] | ||
options = ['-X', code.full_label, '-F', sssp.label] | ||
run_cli_process_launch_command(launch_calculation, options=options) |
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Original file line number | Diff line number | Diff line change |
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@@ -1,14 +1,10 @@ | ||
# -*- coding: utf-8 -*- | ||
"""Tests for the ``workflow launch pw-bands`` command.""" | ||
import pytest | ||
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from aiida_quantumespresso.cli.workflows.pw.bands import launch_workflow | ||
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@pytest.mark.usefixtures('clear_database_before_test') | ||
def test_command_base(run_cli_process_launch_command, fixture_code, generate_upf_family, generate_structure): | ||
def test_command_base(run_cli_process_launch_command, fixture_code, sssp, generate_structure): | ||
"""Test invoking the workflow launch command with only required inputs.""" | ||
code = fixture_code('quantumespresso.pw').store() | ||
family = generate_upf_family() | ||
options = ['-X', code.full_label, '-F', family.label, '-S', generate_structure().store().pk] | ||
options = ['-X', code.full_label, '-F', sssp.label, '-S', generate_structure().store().pk] | ||
run_cli_process_launch_command(launch_workflow, options=options) |
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Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -1,14 +1,10 @@ | ||
# -*- coding: utf-8 -*- | ||
"""Tests for the ``workflow launch pw-base`` command.""" | ||
import pytest | ||
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from aiida_quantumespresso.cli.workflows.pw.base import launch_workflow | ||
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@pytest.mark.usefixtures('clear_database_before_test') | ||
def test_command_base(run_cli_process_launch_command, fixture_code, generate_upf_family): | ||
def test_command_base(run_cli_process_launch_command, fixture_code, sssp): | ||
"""Test invoking the workflow launch command with only required inputs.""" | ||
code = fixture_code('quantumespresso.pw').store() | ||
family = generate_upf_family() | ||
options = ['-X', code.full_label, '-F', family.label] | ||
options = ['-X', code.full_label, '-F', sssp.label] | ||
run_cli_process_launch_command(launch_workflow, options=options) |
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Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -1,14 +1,10 @@ | ||
# -*- coding: utf-8 -*- | ||
"""Tests for the ``workflow launch pw-relax`` command.""" | ||
import pytest | ||
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from aiida_quantumespresso.cli.workflows.pw.relax import launch_workflow | ||
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@pytest.mark.usefixtures('clear_database_before_test') | ||
def test_command_base(run_cli_process_launch_command, fixture_code, generate_upf_family, generate_structure): | ||
def test_command_base(run_cli_process_launch_command, fixture_code, generate_structure, sssp): | ||
"""Test invoking the workflow launch command with only required inputs.""" | ||
code = fixture_code('quantumespresso.pw').store() | ||
family = generate_upf_family() | ||
options = ['-X', code.full_label, '-F', family.label, '-S', generate_structure().store().pk] | ||
options = ['-X', code.full_label, '-F', sssp.label, '-S', generate_structure().store().pk] | ||
run_cli_process_launch_command(launch_workflow, options=options) |
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Original file line number | Diff line number | Diff line change |
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@@ -1 +1,4 @@ | ||
<UPF version="2.0.1"><PP_HEADER element="Si"/></UPF> | ||
<UPF version="2.0.1"><PP_HEADER | ||
element="Si" | ||
z_valence="1.0" | ||
/></UPF> |
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Just out of curiosity: why do we
flush
the file handle here?There was a problem hiding this comment.
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just to make sure it is written to disk, but I think it is not actually necessary here, since by the time the file will be used, it is outside of this context manager, the closing of which should guarantee the flushing as well.