diff --git a/aiida_sssp_workflow/calculations/atompaw.py b/aiida_sssp_workflow/calculations/atompaw.py new file mode 100644 index 00000000..e69de29b diff --git a/aiida_sssp_workflow/calculations/ld1.py b/aiida_sssp_workflow/calculations/ld1.py new file mode 100644 index 00000000..422f0a44 --- /dev/null +++ b/aiida_sssp_workflow/calculations/ld1.py @@ -0,0 +1,44 @@ +from aiida import orm, plugins +from aiida.common.datastructures import CalcInfo, CodeInfo +from aiida.common.folders import Folder +from aiida.engine import CalcJob +from aiida.engine.processes.process_spec import CalcJobProcessSpec + +UpfData = plugins.DataFactory("pseudo.upf") + + +class Ld1Calculation(CalcJob): + @classmethod + def define(cls, spec: CalcJobProcessSpec): + """Define the specification""" + + super().define(spec) + # atom_info part read from configuration cards + spec.input("filename", valid_type=orm.Str) + spec.input("parameters", valid_type=orm.SinglefileData) + spec.output("output_pseudo", valid_type=UpfData) + + spec.inputs["metadata"]["options"]["input_filename"].default = "aiida.in" + spec.inputs["metadata"]["options"]["output_filename"].default = "aiida.out" + spec.inputs["metadata"]["options"]["parser_name"].default = "sssp.pseudo.ld1" + spec.inputs["metadata"]["options"]["resources"].default = { + "num_machines": 1, + "num_mpiprocs_per_machine": 1, + } + + def prepare_for_submission(self, folder: Folder) -> CalcInfo: + """Prepare the calculation for submission""" + + with folder.open(self.options.input_filename, "w", encoding="utf8") as handle: + handle.write(self.inputs.parameters.get_content()) + + codeinfo = CodeInfo() + codeinfo.code_uuid = self.inputs.code.uuid + codeinfo.stdin_name = self.options.input_filename + codeinfo.stdout_name = self.options.output_filename + + calcinfo = CalcInfo() + calcinfo.codes_info = [codeinfo] + calcinfo.retrieve_list = [self.options.output_filename, self.inputs.filename.value] + + return calcinfo diff --git a/aiida_sssp_workflow/calculations/oncvpsp.py b/aiida_sssp_workflow/calculations/oncvpsp.py new file mode 100644 index 00000000..e69de29b diff --git a/aiida_sssp_workflow/parsers/atompaw.py b/aiida_sssp_workflow/parsers/atompaw.py new file mode 100644 index 00000000..e69de29b diff --git a/aiida_sssp_workflow/parsers/ld1.py b/aiida_sssp_workflow/parsers/ld1.py new file mode 100644 index 00000000..94fe2fd9 --- /dev/null +++ b/aiida_sssp_workflow/parsers/ld1.py @@ -0,0 +1,21 @@ +import io + +from aiida.parsers import Parser +from aiida import plugins + +UpfData = plugins.DataFactory('pseudo.upf') + +class Ld1Parser(Parser): + """Parser for `Ld1Calculation` parse output to pseudo""" + + def parse(self, **kwargs): + """Parse the contets of output of ld1 to pseudo files""" + + output_folder = self.retrieved + + with output_folder.open(self.node.inputs.filename.value, 'r') as handle: + upf_content = handle.read() + + pseudo = UpfData.get_or_create(io.BytesIO(upf_content.encode('utf-8'))) + self.out('output_pseudo', pseudo.clone().store()) + \ No newline at end of file diff --git a/aiida_sssp_workflow/parsers/oncvpsp.py b/aiida_sssp_workflow/parsers/oncvpsp.py new file mode 100644 index 00000000..e69de29b diff --git a/examples/example_ld1.py b/examples/example_ld1.py new file mode 100644 index 00000000..b9a185ef --- /dev/null +++ b/examples/example_ld1.py @@ -0,0 +1,51 @@ +import io +from aiida.engine import run_get_node +from aiida import orm +from aiida.plugins import CalculationFactory + +Ld1Calculation = CalculationFactory('sssp.pseudo.ld1') + +from aiida_sssp_workflow.calculations.ld1 import Ld1Calculation + +if __name__ == "__main__": + inp_str = """ &input + zed=3, + rel=0, + config='[He] 2s1 2p0', + iswitch=3, + dft='PBE' + / + &inputp + lpaw=.false., + pseudotype=3, + file_pseudopw='pseudo.upf', + author='anonymous', + lloc=-1, + rcloc=0.6 + which_augfun='PSQ', + rmatch_augfun_nc=.true., + tm=.true. + / +4 +1S 1 0 2.00 0.00 0.80 1.00 0.0 +2S 2 0 1.00 0.00 0.80 1.00 0.0 +2P 2 1 0.00 0.00 0.85 1.20 0.0 +2P 2 1 0.00 1.00 0.85 1.20 0.0 +""" + + input = { + 'code': orm.load_code("ld1@localhost"), + 'filename': orm.Str('pseudo.upf'), + 'parameters': orm.SinglefileData(file=io.BytesIO(inp_str.encode('utf-8'))), + 'metadata': { + # 'dry_run': True, + 'options': { + 'resources': { + 'num_machines': int(1) + }, + 'max_wallclock_seconds': int(60), + 'withmpi': False, + }, + } + } + run_get_node(Ld1Calculation, **input) \ No newline at end of file diff --git a/setup.cfg b/setup.cfg index 7e6b191b..0de3de68 100644 --- a/setup.cfg +++ b/setup.cfg @@ -35,7 +35,10 @@ exclude = tests, test* [options.entry_points] console_scripts = aiida-sssp-workflow = aiida_sssp_workflow.cli:cmd_root +aiida.parsers = + sssp.pseudo.ld1 = aiida_sssp_workflow.parsers.ld1:Ld1Parser aiida.calculations = + sssp.pseudo.ld1 = aiida_sssp_workflow.calculations.ld1:Ld1Calculation sssp_workflow.birch_murnaghan_fit = aiida_sssp_workflow.calculations.birch_murnaghan_fit:birch_murnaghan_fit sssp_workflow.calculate_delta = aiida_sssp_workflow.calculations.calculate_delta:calculate_delta sssp_workflow.calculate_delta_volume = aiida_sssp_workflow.calculations.calculate_delta_volume:calculate_delta_volume @@ -53,6 +56,11 @@ aiida.workflows = dev = bumpver==2021.1114 pre-commit==2.11.1 +tests = + pytest==6.2.5 + pytest-regressions==2.3.1 + pg8000==1.13 + pgtest==1.3.2 [options.package_data] aiida_sssp_workflow.protocol = bands.yml, criteria.yml, control.yml, converge.yml, delta.yml diff --git a/tests/conftest.py b/tests/conftest.py index af1960f4..5e8e9e50 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -1,29 +1,217 @@ # -*- coding: utf-8 -*- """fixtures""" +import io +import pytest import os +import shutil -import pytest +from collections.abc import Mapping -pytest_plugins = ["aiida.manage.tests.pytest_fixtures"] -# Directory where to store outputs for known inputs (usually tests/data) -DATA_DIR = os.path.join(os.path.dirname(os.path.abspath(__file__)), "data") -STATIC_DIR = os.path.join(os.path.dirname(os.path.abspath(__file__)), "_static") +pytest_plugins = ['aiida.manage.tests.pytest_fixtures'] # pylint: disable=invalid-name +@pytest.fixture(scope='function') +def fixture_sandbox(): + """Return a `SandboxFolder`.""" + from aiida.common.folders import SandboxFolder + with SandboxFolder() as folder: + yield folder + +@pytest.fixture +def fixture_localhost(aiida_localhost): + """Return a localhost `Computer`.""" + localhost = aiida_localhost + localhost.set_default_mpiprocs_per_machine(1) + return localhost + +@pytest.fixture +def fixture_code(fixture_localhost): + """Return a ``Code`` instance configured to run calculations of given entry point on localhost ``Computer``.""" -@pytest.fixture(scope="function") -def pp_silicon_sg15(): - """ - Create a aiida-pseudo pp data of sg15 silicon + def _fixture_code(entry_point_name): + from aiida.common import exceptions + from aiida.orm import Code + + label = f'test.{entry_point_name}' + + try: + return Code.objects.get(label=label) # pylint: disable=no-member + except exceptions.NotExistent: + return Code( + label=label, + input_plugin_name=entry_point_name, + remote_computer_exec=[fixture_localhost, '/bin/true'], + ) + + return _fixture_code + +@pytest.fixture(scope='session') +def generate_parser(): + """Fixture to load a parser class for testing parsers.""" + + def _generate_parser(entry_point_name): + """Fixture to load a parser class for testing parsers. + :param entry_point_name: entry point name of the parser class + :return: the `Parser` sub class + """ + from aiida.plugins import ParserFactory + return ParserFactory(entry_point_name) + + return _generate_parser + +@pytest.fixture +def generate_inputs_ld1(fixture_code): + """Generate default inputs for a `OncvPseudoCalculation.""" + + def _generate_inputs_ld1(filename="pseudo.upf", inp_str=None): + """Generate default inputs for a `Ld1Calculation.""" + from aiida import orm + + inp = inp_str or f""" &input + zed=3, + rel=0, + config='default', + iswitch=3, + dft='PBE' + / + &inputp + lpaw=.false., + pseudotype=1, + file_pseudopw='{filename}', + author='anonymous', + lloc=-1, + rcloc=0.1 + which_augfun='PSQ', + rmatch_augfun_nc=.true., + tm=.true. + / +4 +1S 1 0 2.00 0.00 0.80 1.00 0.0 +2S 2 0 1.00 0.00 0.80 1.00 0.0 +2P 2 1 0.00 0.00 0.85 1.20 0.0 +2P 2 1 0.00 1.00 0.85 1.20 0.0""" + + parameters = orm.SinglefileData(file=io.BytesIO(inp.encode('utf-8'))) + inputs = { + 'code': fixture_code('sssp.pseudo.ld1'), + 'filename': orm.Str(f"{filename}"), + 'parameters': parameters, + 'metadata': { + 'options': { + 'resources': { + 'num_machines': int(1) + }, + 'max_wallclock_seconds': int(60), + 'withmpi': False, + } + } + } + + return inputs + + return _generate_inputs_ld1 + +@pytest.fixture +def generate_calc_job(): + """Fixture to construct a new `CalcJob` instance and call `prepare_for_submission` for testing `CalcJob` classes. + The fixture will return the `CalcInfo` returned by `prepare_for_submission` and the temporary folder that was passed + to it, into which the raw input files will have been written. """ - from aiida import plugins - UpfData = plugins.DataFactory("pseudo.upf") + def _generate_calc_job(folder, entry_point_name, inputs=None): + """Fixture to generate a mock `CalcInfo` for testing calculation jobs.""" + from aiida.engine.utils import instantiate_process + from aiida.manage.manager import get_manager + from aiida.plugins import CalculationFactory + + manager = get_manager() + runner = manager.get_runner() + + process_class = CalculationFactory(entry_point_name) + process = instantiate_process(runner, process_class, **inputs) + + calc_info = process.prepare_for_submission(folder) + + return calc_info + + return _generate_calc_job + + +@pytest.fixture +def generate_calc_job_node(fixture_localhost): + """Fixture to generate a mock `CalcJobNode` for testing parsers.""" + + def flatten_inputs(inputs, prefix=''): + """Flatten inputs recursively like :meth:`aiida.engine.processes.process::Process._flatten_inputs`.""" + flat_inputs = [] + for key, value in inputs.items(): + if isinstance(value, Mapping): + flat_inputs.extend(flatten_inputs(value, prefix=prefix + key + '__')) + else: + flat_inputs.append((prefix + key, value)) + return flat_inputs + + def _generate_calc_job_node( + entry_point_name, computer=None, test_name=None, inputs=None, attributes=None + ): + """Fixture to generate a mock `CalcJobNode` for testing parsers. + :param entry_point_name: entry point name of the calculation class + :param computer: a `Computer` instance + :param test_name: relative path of directory with test output files in the `fixtures/{entry_point_name}` folder. + :param inputs: any optional nodes to add as input links to the corrent CalcJobNode + :param attributes: any optional attributes to set on the node + + :return: `CalcJobNode` instance with an attached `FolderData` as the `retrieved` node. + """ + from aiida import orm + from aiida.common import LinkType + from aiida.plugins.entry_point import format_entry_point_string + + if computer is None: + computer = fixture_localhost + + filepath_folder = None + + if test_name is not None: + basepath = os.path.dirname(os.path.abspath(__file__)) + filepath_folder = os.path.join(basepath, 'parsers', 'fixtures', test_name) + + entry_point = format_entry_point_string('aiida.calculations', entry_point_name) + + node = orm.CalcJobNode(computer=computer, process_type=entry_point) + node.set_attribute('input_filename', 'aiida.in') + node.set_attribute('output_filename', 'aiida.out') + node.set_attribute('error_filename', 'aiida.err') + node.set_option('resources', {'num_machines': 1, 'num_mpiprocs_per_machine': 1}) + node.set_option('max_wallclock_seconds', 1800) + + if attributes: + node.set_attribute_many(attributes) + + if inputs: + metadata = inputs.pop('metadata', {}) + options = metadata.get('options', {}) + + for name, option in options.items(): + node.set_option(name, option) + + for link_label, input_node in flatten_inputs(inputs): + input_node.store() + node.add_incoming(input_node, link_type=LinkType.INPUT_CALC, link_label=link_label) + + node.store() + + if filepath_folder: + retrieved = orm.FolderData() + retrieved.put_object_from_tree(filepath_folder) + + retrieved.add_incoming(node, link_type=LinkType.CREATE, link_label='retrieved') + retrieved.store() - pp_name = "Si_ONCV_PBE-1.2.upf" - pp_path = os.path.join(STATIC_DIR, pp_name) + remote_folder = orm.RemoteData(computer=computer, remote_path='/tmp') + remote_folder.add_incoming(node, link_type=LinkType.CREATE, link_label='remote_folder') + remote_folder.store() - with open(pp_path, "rb") as stream: - pseudo = UpfData(stream) + return node - yield pseudo + return _generate_calc_job_node diff --git a/tests/parsers/fixtures/test_ld1_default/aiida.out b/tests/parsers/fixtures/test_ld1_default/aiida.out new file mode 100644 index 00000000..748e7a47 --- /dev/null +++ b/tests/parsers/fixtures/test_ld1_default/aiida.out @@ -0,0 +1,160 @@ + + Program LD1 v.6.8 starts on 14Jul2022 at 10:29: 3 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI & OpenMP), running on 16 processor cores + Number of MPI processes: 1 + Threads/MPI process: 16 + + MPI processes distributed on 1 nodes + 29090 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + --------------------------- All-electron run ---------------------------- + + + + atomic number is 3.00 + dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + mesh =1017 r(mesh) = 99.62247 a.u. xmin = -7.00 dx = 0.01250 + 1 Ry = 13.60569312 eV + + n l nl e(Ry) e(Ha) e(eV) + 1 0 1S 1( 2.00) -3.8109 -1.9055 -51.8502 + 2 0 2S 1( 1.00) -0.2112 -0.1056 -2.8740 + 2 1 2P 1( 0.00) -0.0801 -0.0401 -1.0902 + + final scf error: 4.7E-15 reached in 22 iterations + + Etot = -14.902896 Ry, -7.451448 Ha, -202.764226 eV + + Ekin = 14.803746 Ry, 7.401873 Ha, 201.415221 eV + Encl = -34.196406 Ry, -17.098203 Ha, -465.265811 eV + Eh = 8.063386 Ry, 4.031693 Ha, 109.707954 eV + Exc = -3.573621 Ry, -1.786810 Ha, -48.621590 eV + + + normalization and overlap integrals + + s(1S/1S) = 1.000000 = 0.5820 = 0.4658 r(max) = 0.3593 + s(1S/2S) = -0.000000 + s(2S/2S) = 1.000000 = 3.9075 = 18.2033 r(max) = 3.1233 + s(2P/2P) = 1.000000 = 5.0406 = 31.4558 r(max) = 3.8148 + + ------------------------ End of All-electron run ------------------------ + + + --------------------- Generating US pseudopotential --------------------- + + + Generating local potential from pseudized AE potential: + Matching radius rcloc = 0.6000 + + Local pseudo, rcloc= 0.607 Estimated cut-off energy= 62.92 Ry + Wfc-us 1S rcutus= 1.001 Estimated cut-off energy= 49.83 Ry + Wfc-us 2S rcutus= 1.001 Estimated cut-off energy= 102.50 Ry + Wfc-us 2P rcutus= 1.193 Estimated cut-off energy= 49.32 Ry + Wfc-us 2P rcutus= 1.193 Estimated cut-off energy= 50.77 Ry + + The bmat matrix + -1.55002 -0.30982 0.00000 0.00000 + -0.23556 -0.08908 0.00000 0.00000 + 0.00000 0.00000 -0.00054 -0.00288 + 0.00000 0.00000 -0.00252 -0.01307 + + The bmat + epsilon qq matrix + -2.62369 -0.31418 0.00000 0.00000 + -0.31418 -0.08876 0.00000 0.00000 + 0.00000 0.00000 -0.00054 -0.00255 + 0.00000 0.00000 -0.00255 -0.01099 + + The qq matrix + 0.28173 0.02063 0.00000 0.00000 + 0.02063 -0.00149 0.00000 0.00000 + 0.00000 0.00000 0.00005 0.00033 + 0.00000 0.00000 0.00033 0.00208 + + Q pseudized with Bessel functions + Expected ecutrho= 395.1764 due to l1= 0 l2= 1 + + The ddd matrix + 0.29464 -0.06593 0.00000 0.00000 + -0.06593 -0.09699 0.00000 0.00000 + 0.00000 0.00000 0.00023 0.00179 + 0.00000 0.00000 0.00179 0.01286 + + ------------------- End of pseudopotential generation ------------------- + + --------------------------- All-electron run ---------------------------- + + + + atomic number is 3.00 + dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + mesh =1017 r(mesh) = 99.62247 a.u. xmin = -7.00 dx = 0.01250 + 1 Ry = 13.60569312 eV + + n l nl e(Ry) e(Ha) e(eV) + 1 0 1S 1( 2.00) -3.8109 -1.9055 -51.8502 + 2 0 2S 1( 1.00) -0.2112 -0.1056 -2.8740 + 2 1 2P 1( 0.00) -0.0801 -0.0401 -1.0902 + + final scf error: 4.7E-15 reached in 22 iterations + + Etot = -14.902896 Ry, -7.451448 Ha, -202.764226 eV + + Ekin = 14.803746 Ry, 7.401873 Ha, 201.415221 eV + Encl = -34.196406 Ry, -17.098203 Ha, -465.265811 eV + Eh = 8.063386 Ry, 4.031693 Ha, 109.707954 eV + Exc = -3.573621 Ry, -1.786810 Ha, -48.621590 eV + + + normalization and overlap integrals + + s(1S/1S) = 1.000000 = 0.5820 = 0.4658 r(max) = 0.3593 + s(1S/2S) = -0.000000 + s(2S/2S) = 1.000000 = 3.9075 = 18.2033 r(max) = 3.1233 + s(2P/2P) = 1.000000 = 5.0406 = 31.4558 r(max) = 3.8148 + + ------------------------ End of All-electron run ------------------------ + + + ---------------------- Testing the pseudopotential ---------------------- + + + + atomic number is 3.00 valence charge is 3.00 + dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 + mesh =1017 r(mesh) = 99.62247 xmin = -7.00 dx = 0.01250 + + n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) + 1 0 1S 1( 2.00) -3.81092 -3.81092 0.00000 + 2 0 2S 1( 1.00) -0.21124 -0.21124 0.00000 + 2 1 2P 1( 0.00) -0.08013 -0.08013 0.00000 + + eps = 4.1E-17 iter = 1 + + Etot = -14.902896 Ry, -7.451448 Ha, -202.764226 eV + Etotps = -14.716907 Ry, -7.358453 Ha, -200.233718 eV + + Ekin = 6.372049 Ry, 3.186025 Ha, 86.696147 eV + Encl = -25.988208 Ry, -12.994104 Ha, -353.587589 eV + Ehrt = 7.851690 Ry, 3.925845 Ha, 106.827681 eV + Ecxc = -3.444731 Ry, -1.722365 Ha, -46.867953 eV + Epseu= 0.492294 Ry, 0.246147 Ha, 6.697996 eV + + ---------------------- End of pseudopotential test ---------------------- + diff --git a/tests/parsers/fixtures/test_ld1_default/pseudo.upf b/tests/parsers/fixtures/test_ld1_default/pseudo.upf new file mode 100644 index 00000000..61bf7a03 --- /dev/null +++ b/tests/parsers/fixtures/test_ld1_default/pseudo.upf @@ -0,0 +1,8256 @@ + + + Generated using "atomic" code by A. Dal Corso v.6.8 + Author: anonymous + Generation date: 14Jul2022 + Pseudopotential type: USPP + Element: Li + Functional: PBE + Suggested minimum cutoff for wavefunctions: 102. Ry + Suggested minimum cutoff for charge density: 410. Ry + The Pseudo was generated with a Non-Relativistic Calculation + Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 0.6000 + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 1S 1 0 2.00 0.800 1.000 -3.810917 + 2S 2 0 1.00 0.800 1.000 -0.211237 + 2P 2 1 0.00 0.850 1.200 -0.080126 + Generation configuration: + 1S 1 0 2.00 0.800 1.000 -3.810917 + 2S 2 0 1.00 0.800 1.000 -0.211237 + 2P 2 1 0.00 0.850 1.200 -0.080126 + 2P 2 1 0.00 0.850 1.200 1.000000 + Pseudization used: troullier-martins + +@input +zed=3, +rel=0, +config='[He] 2s1 2p0', +iswitch=3, +dft='PBE' +/ +@inputp +lpaw=.false., +pseudotype=3, +file_pseudopw='pseudo.upf', +author='anonymous', +lloc=-1, +rcloc=0.6 +which_augfun='PSQ', +rmatch_augfun_nc=.true., +tm=.true. +/ +4 +1S 1 0 2.00 0.00 0.80 1.00 0.0 +2S 2 0 1.00 0.00 0.80 1.00 0.0 +2P 2 1 0.00 0.00 0.85 1.20 0.0 +2P 2 1 0.00 1.00 0.85 1.20 0.0 + + + + + + + 3.039606551848388E-04 3.077840095563408E-04 3.116554558055274E-04 + 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6.872225921066157E-29 2.916648196012832E-29 + 1.224394840524312E-29 5.083349936494322E-30 2.086935837559986E-30 + 8.471054926876990E-31 3.399172289525446E-31 1.348196901037751E-31 + 5.284626961755922E-32 2.046877304116896E-32 7.832863091381857E-33 + 2.960973219888631E-33 1.105520446977037E-33 4.076146007295349E-34 + 1.483934672623307E-34 5.333257016845475E-35 1.891962983028948E-35 + 6.623750617554379E-36 2.288202512604062E-36 7.798500687255923E-37 + 2.621682223904014E-37 8.692134526562159E-38 2.841675744838598E-38 + + diff --git a/tests/test_calcfunction/test_birch_murnaghan_fit.yml b/tests/test_calcfunction/test_birch_murnaghan_fit.yml deleted file mode 100644 index 241efec9..00000000 --- a/tests/test_calcfunction/test_birch_murnaghan_fit.yml +++ /dev/null @@ -1,8 +0,0 @@ ---- -bulk_deriv0: 4.3110282 -bulk_modulus0: 88.751626 -bulk_modulus0_unit: GPa -energy0: -155.3780707 -residuals0: 0 -volume0: 20.4510555 -volume0_unit: A^3/atom diff --git a/tests/test_calculations.py b/tests/test_calculations.py new file mode 100644 index 00000000..f6f7e79e --- /dev/null +++ b/tests/test_calculations.py @@ -0,0 +1,20 @@ +import io + +from aiida.common import datastructures +from aiida import orm + +def test_ld1_default(generate_inputs_ld1, fixture_sandbox, generate_calc_job, file_regression): + """Test a default `sssp.pseudo.ld1`.""" + entry_point_name = 'sssp.pseudo.ld1' + + calc_info = generate_calc_job(fixture_sandbox, entry_point_name, generate_inputs_ld1()) + + # Check the attributes of the returned `CalcInfo` + assert isinstance(calc_info, datastructures.CalcInfo) + assert isinstance(calc_info.codes_info[0], datastructures.CodeInfo) + + with fixture_sandbox.open('aiida.in') as handle: + aiida_in = handle.read() + + # Checks on the files written to the sandbox folder as raw input + file_regression.check(aiida_in, encoding='utf-8', extension='.in') \ No newline at end of file diff --git a/tests/test_calculations/test_ld1_default.in b/tests/test_calculations/test_ld1_default.in new file mode 100644 index 00000000..54d4ce32 --- /dev/null +++ b/tests/test_calculations/test_ld1_default.in @@ -0,0 +1,23 @@ + &input +zed=3, +rel=0, +config='default', +iswitch=3, +dft='PBE' +/ +&inputp +lpaw=.false., +pseudotype=1, +file_pseudopw='pseudo.upf', +author='anonymous', +lloc=-1, +rcloc=0.1 +which_augfun='PSQ', +rmatch_augfun_nc=.true., +tm=.true. +/ +4 +1S 1 0 2.00 0.00 0.80 1.00 0.0 +2S 2 0 1.00 0.00 0.80 1.00 0.0 +2P 2 1 0.00 0.00 0.85 1.20 0.0 +2P 2 1 0.00 1.00 0.85 1.20 0.0 \ No newline at end of file diff --git a/tests/test_parsers.py b/tests/test_parsers.py new file mode 100644 index 00000000..073de2ad --- /dev/null +++ b/tests/test_parsers.py @@ -0,0 +1,15 @@ +def test_ld1_default(fixture_localhost, generate_calc_job_node, generate_parser, generate_inputs_ld1): + """Test ld1 parser + """ + test_name = 'test_ld1_default' + entry_point_calc_job = 'sssp.pseudo.ld1' + entry_point_parser = 'sssp.pseudo.ld1' + + node = generate_calc_job_node(entry_point_calc_job, fixture_localhost, test_name, generate_inputs_ld1()) + parser = generate_parser(entry_point_parser) + results, calcfunction = parser.parse_from_node(node, store_provenance=False) + + assert calcfunction.is_finished, calcfunction.exception + assert calcfunction.is_finished_ok, calcfunction.exit_message + assert 'output_pseudo' in results + \ No newline at end of file