diff --git a/pyproject.toml b/pyproject.toml index 1f7454141..dcc273a02 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -87,6 +87,9 @@ aiida-quantumespresso = 'aiida_quantumespresso.cli:cmd_root' 'quantumespresso.xspectra' = 'aiida_quantumespresso.calculations.xspectra:XspectraCalculation' 'quantumespresso.open_grid' = 'aiida_quantumespresso.calculations.open_grid:OpenGridCalculation' +[project.entry-points.'aiida.calculations.importers'] +'quantumespresso.pw' = 'aiida_quantumespresso.calculations.importers.pw:PwCalculationImporter' + [project.entry-points.'aiida.data'] 'quantumespresso.force_constants' = 'aiida_quantumespresso.data.force_constants:ForceConstantsData' 'quantumespresso.hubbard_structure' = 'aiida_quantumespresso.data.hubbard_structure:HubbardStructureData' @@ -171,6 +174,7 @@ disable = [ 'locally-disabled', 'logging-format-interpolation', 'no-else-raise', + 'too-few-public-methods', 'too-many-arguments', 'too-many-ancestors', 'too-many-branches', diff --git a/src/aiida_quantumespresso/calculations/__init__.py b/src/aiida_quantumespresso/calculations/__init__.py index 05bd80e7b..009b49bfe 100644 --- a/src/aiida_quantumespresso/calculations/__init__.py +++ b/src/aiida_quantumespresso/calculations/__init__.py @@ -335,7 +335,8 @@ def prepare_for_submission(self, folder): codeinfo = datastructures.CodeInfo() codeinfo.cmdline_params = (list(cmdline_params) + ['-in', self.metadata.options.input_filename]) codeinfo.stdout_name = self.metadata.options.output_filename - codeinfo.code_uuid = self.inputs.code.uuid + if 'code' in self.inputs: + codeinfo.code_uuid = self.inputs.code.uuid calcinfo.codes_info = [codeinfo] calcinfo.local_copy_list = local_copy_list diff --git a/src/aiida_quantumespresso/calculations/importers/__init__.py b/src/aiida_quantumespresso/calculations/importers/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/src/aiida_quantumespresso/calculations/importers/pw.py b/src/aiida_quantumespresso/calculations/importers/pw.py new file mode 100644 index 000000000..da45fb95a --- /dev/null +++ b/src/aiida_quantumespresso/calculations/importers/pw.py @@ -0,0 +1,50 @@ +# -*- coding: utf-8 -*- +""":class:`aiida.engine.processes.calcjobs.importer.CalcJobImporter` implementation for ``PwCalculation``.""" +from __future__ import annotations + +import pathlib +import tempfile + +from aiida.engine import CalcJobImporter +from aiida.orm import AbstractCode, Node, RemoteData + + +class PwCalculationImporter(CalcJobImporter): + """:class:`aiida.engine.processes.calcjobs.importer.CalcJobImporter` implementation for ``PwCalculation``. + + This class allows to import a completed ``pw.x`` calculation that was executed without AiiDA, into an AiiDA profile. + """ + + @staticmethod + def parse_remote_data( # pylint: disable=arguments-differ + remote_data: RemoteData, + input_file_name: str, + code: AbstractCode | None = None, + metadata: dict | None = None, + pseudo_folder_path: str | None = None, + ) -> dict[str, Node | dict]: + """Parse the input nodes from the files in the provided ``RemoteData``. + + :param remote_data: the remote data node containing the raw input files. + :param input_file_name: the filename of the main Quantum ESPRESSO input file. + :param code: Optional ``AbstractCode`` node to attach to the imported node, as if it would have been run with + the ``code`` input in a real run. + :param metadata: Optional ``metadata`` inputs to set on the imported node, as if it would have been run with + the ``metadata`` input in a real run. + :returns: a dictionary with the parsed inputs nodes that match the input spec of the associated ``CalcJob``. + """ + from aiida_quantumespresso.tools.pwinputparser import create_builder_from_file + + with tempfile.TemporaryDirectory() as tmppath: + dirpath = pathlib.Path(tmppath) / 'folder' + with remote_data.get_authinfo().get_transport() as transport: + transport.copytree(remote_data.get_remote_path(), dirpath) + + builder = create_builder_from_file( + str(dirpath), input_file_name, code, metadata or {}, pseudo_folder_path=pseudo_folder_path + ) + + inputs = dict(builder) + inputs['remote_folder'] = remote_data + + return inputs diff --git a/src/aiida_quantumespresso/tools/pwinputparser.py b/src/aiida_quantumespresso/tools/pwinputparser.py index 902c53cd5..afba17f70 100644 --- a/src/aiida_quantumespresso/tools/pwinputparser.py +++ b/src/aiida_quantumespresso/tools/pwinputparser.py @@ -84,7 +84,9 @@ def create_builder_from_file(input_folder, input_file_name, code, metadata, pseu if isinstance(code, str): code = load_code(code) - builder.code = code + + if code is not None: + builder.code = code # read input_file if isinstance(input_folder, str): diff --git a/tests/calculations/importers/test_pw.py b/tests/calculations/importers/test_pw.py new file mode 100644 index 000000000..e9b8362d4 --- /dev/null +++ b/tests/calculations/importers/test_pw.py @@ -0,0 +1,26 @@ +# -*- coding: utf-8 -*- +"""Tests for the :class:`aiida_quantumespresso.calculations.importers.pw.PwCalculationImporter` class.""" +from pathlib import Path + +from aiida.engine import run +from aiida.orm import RemoteData + +from aiida_quantumespresso.calculations.importers.pw import PwCalculationImporter +from aiida_quantumespresso.calculations.pw import PwCalculation + + +def test_default(filepath_tests, fixture_code, aiida_localhost): + """Test importing a typical completed ``pw.x`` calculation.""" + aiida_localhost.configure() + filepath_remote = Path(filepath_tests) / 'calculations' / 'importers' / 'test_pw' / 'test_default' + remote_data = RemoteData(str(filepath_remote), computer=aiida_localhost) + input_file_name = 'aiida.in' + code = fixture_code('quantumespresso.pw') + pseudo_folder_path = filepath_remote / 'pseudo' + inputs = PwCalculationImporter().parse_remote_data( + remote_data, input_file_name, code, pseudo_folder_path=str(pseudo_folder_path) + ) + results, node = run.get_node(PwCalculation, **inputs) + assert node.is_finished_ok + assert node.is_imported + assert set(results.keys()) == {'output_band', 'output_trajectory', 'output_parameters', 'retrieved'} diff --git a/tests/calculations/importers/test_pw/test_default/_aiidasubmit.sh b/tests/calculations/importers/test_pw/test_default/_aiidasubmit.sh new file mode 100644 index 000000000..6b1df084c --- /dev/null +++ b/tests/calculations/importers/test_pw/test_default/_aiidasubmit.sh @@ -0,0 +1,8 @@ +#!/bin/bash +exec > _scheduler-stdout.txt +exec 2> _scheduler-stderr.txt + + + + +'/home/sph/code/qe/qe-6.6/bin/pw.x' '-in' 'aiida.in' > 'aiida.out' diff --git a/tests/calculations/importers/test_pw/test_default/aiida.in b/tests/calculations/importers/test_pw/test_default/aiida.in new file mode 100644 index 000000000..ab7977b0c --- /dev/null +++ b/tests/calculations/importers/test_pw/test_default/aiida.in @@ -0,0 +1,27 @@ +&CONTROL + calculation = 'scf' + outdir = './out/' + prefix = 'aiida' + pseudo_dir = './pseudo/' + verbosity = 'high' +/ +&SYSTEM + ecutrho = 2.4000000000d+02 + ecutwfc = 3.0000000000d+01 + ibrav = 0 + nat = 2 + ntyp = 1 +/ +&ELECTRONS +/ +ATOMIC_SPECIES +Si 28.085 Si.UPF +ATOMIC_POSITIONS angstrom +Si 0.0000000000 0.0000000000 0.0000000000 +Si 1.3575000000 1.3575000000 1.3575000000 +K_POINTS automatic +2 2 2 0 0 0 +CELL_PARAMETERS angstrom + 0.0000000000 2.7150000000 2.7150000000 + 2.7150000000 0.0000000000 2.7150000000 + 2.7150000000 2.7150000000 0.0000000000 diff --git a/tests/calculations/importers/test_pw/test_default/aiida.out b/tests/calculations/importers/test_pw/test_default/aiida.out new file mode 100644 index 000000000..59179f59e --- /dev/null +++ b/tests/calculations/importers/test_pw/test_default/aiida.out @@ -0,0 +1,837 @@ + + Program PWSCF v.6.6 starts on 16Aug2022 at 17:46:13 + + 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); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Serial version + Fft bands division: nmany = 1 + Reading input from aiida.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 3 + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 859 433 127 16889 5985 965 + + + + bravais-lattice index = 0 + lattice parameter (alat) = 7.2558 a.u. + unit-cell volume = 270.1072 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 30.0000 Ry + charge density cutoff = 240.0000 Ry + convergence threshold = 1.0E-06 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 7.255773 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.000000 0.707107 0.707107 ) + a(2) = ( 0.707107 0.000000 0.707107 ) + a(3) = ( 0.707107 0.707107 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.707107 0.707107 0.707107 ) + b(2) = ( 0.707107 -0.707107 0.707107 ) + b(3) = ( 0.707107 0.707107 -0.707107 ) + + + PseudoPot. # 1 for Si read from file: + ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF + MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36 + Pseudo is Ultrasoft + core correction, Zval = 4.0 + Generated using "atomic" code by A. Dal Corso v.5.1 + Using radial grid of 1141 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Si 4.00 28.08500 Si( 1.00) + + 48 Sym. Ops., with inversion, found (24 have fractional translation) + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 2 180 deg rotation - cart. axis [0,0,1] + + cryst. s( 2) = ( 0 1 -1 ) + ( 1 0 -1 ) + ( 0 0 -1 ) + + cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 3 180 deg rotation - cart. axis [0,1,0] + + cryst. s( 3) = ( 0 -1 1 ) + ( 0 -1 0 ) + ( 1 -1 0 ) + + cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 4 180 deg rotation - cart. axis [1,0,0] + + cryst. s( 4) = ( -1 0 0 ) + ( -1 0 1 ) + ( -1 1 0 ) + + cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 5 180 deg rotation - cart. axis [1,1,0] + + cryst. s( 5) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + + cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + + + isym = 6 180 deg rotation - cart. axis [1,-1,0] + + cryst. s( 6) = ( 0 -1 0 ) f =( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + + cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + + + isym = 7 90 deg rotation - cart. axis [0,0,-1] + + cryst. s( 7) = ( 0 1 0 ) f =( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + + cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + + + isym = 8 90 deg rotation - cart. axis [0,0,1] + + cryst. s( 8) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + + cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + + + isym = 9 180 deg rotation - cart. axis [1,0,1] + + cryst. s( 9) = ( -1 1 0 ) f =( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + + cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 10 180 deg rotation - cart. axis [-1,0,1] + + cryst. s(10) = ( 0 0 -1 ) f =( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + + cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 11 90 deg rotation - cart. axis [0,1,0] + + cryst. s(11) = ( 0 0 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + + cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 12 90 deg rotation - cart. axis [0,-1,0] + + cryst. s(12) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + + cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 13 180 deg rotation - cart. axis [0,1,1] + + cryst. s(13) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + + cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 14 180 deg rotation - cart. axis [0,1,-1] + + cryst. s(14) = ( -1 0 0 ) f =( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + + cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 15 90 deg rotation - cart. axis [-1,0,0] + + cryst. s(15) = ( 0 -1 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + + cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 16 90 deg rotation - cart. axis [1,0,0] + + cryst. s(16) = ( 0 1 -1 ) f =( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + + cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 17 120 deg rotation - cart. axis [-1,-1,-1] + + cryst. s(17) = ( 0 0 1 ) + ( 1 0 0 ) + ( 0 1 0 ) + + cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 18 120 deg rotation - cart. axis [-1,1,1] + + cryst. s(18) = ( 1 -1 0 ) + ( 0 -1 1 ) + ( 0 -1 0 ) + + cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 19 120 deg rotation - cart. axis [1,1,-1] + + cryst. s(19) = ( -1 1 0 ) + ( -1 0 0 ) + ( -1 0 1 ) + + cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 20 120 deg rotation - cart. axis [1,-1,1] + + cryst. s(20) = ( 0 0 -1 ) + ( 0 1 -1 ) + ( 1 0 -1 ) + + cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 21 120 deg rotation - cart. axis [1,1,1] + + cryst. s(21) = ( 0 1 0 ) + ( 0 0 1 ) + ( 1 0 0 ) + + cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 22 120 deg rotation - cart. axis [-1,1,-1] + + cryst. s(22) = ( -1 0 1 ) + ( -1 1 0 ) + ( -1 0 0 ) + + cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 23 120 deg rotation - cart. axis [1,-1,-1] + + cryst. s(23) = ( 1 0 -1 ) + ( 0 0 -1 ) + ( 0 1 -1 ) + + cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 24 120 deg rotation - cart. axis [-1,-1,1] + + cryst. s(24) = ( 0 -1 0 ) + ( 1 -1 0 ) + ( 0 -1 1 ) + + cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 25 inversion + + cryst. s(25) = ( -1 0 0 ) f =( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + + cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + + + isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] + + cryst. s(26) = ( 0 -1 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + + cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + + + isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] + + cryst. s(27) = ( 0 1 -1 ) f =( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + + cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + + + isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] + + cryst. s(28) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + + cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + + + isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] + + cryst. s(29) = ( 1 0 -1 ) + ( 0 1 -1 ) + ( 0 0 -1 ) + + cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] + + cryst. s(30) = ( 0 1 0 ) + ( 1 0 0 ) + ( 0 0 1 ) + + cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] + + cryst. s(31) = ( 0 -1 0 ) + ( 0 -1 1 ) + ( 1 -1 0 ) + + cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] + + cryst. s(32) = ( -1 0 1 ) + ( -1 0 0 ) + ( -1 1 0 ) + + cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] + + cryst. s(33) = ( 1 -1 0 ) + ( 0 -1 0 ) + ( 0 -1 1 ) + + cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] + + cryst. s(34) = ( 0 0 1 ) + ( 0 1 0 ) + ( 1 0 0 ) + + cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] + + cryst. s(35) = ( 0 0 -1 ) + ( 1 0 -1 ) + ( 0 1 -1 ) + + cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] + + cryst. s(36) = ( -1 1 0 ) + ( -1 0 1 ) + ( -1 0 0 ) + + cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] + + cryst. s(37) = ( -1 0 0 ) + ( -1 1 0 ) + ( -1 0 1 ) + + cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] + + cryst. s(38) = ( 1 0 0 ) + ( 0 0 1 ) + ( 0 1 0 ) + + cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] + + cryst. s(39) = ( 0 1 -1 ) + ( 0 0 -1 ) + ( 1 0 -1 ) + + cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] + + cryst. s(40) = ( 0 -1 1 ) + ( 1 -1 0 ) + ( 0 -1 0 ) + + cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] + + cryst. s(41) = ( 0 0 -1 ) f =( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + + cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] + + cryst. s(42) = ( -1 1 0 ) f =( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + + cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] + + cryst. s(43) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + + cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] + + cryst. s(44) = ( 0 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + + cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] + + cryst. s(45) = ( 0 -1 0 ) f =( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + + cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] + + cryst. s(46) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + + cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] + + cryst. s(47) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + + cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] + + cryst. s(48) = ( 0 1 0 ) f =( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + + cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + + + Cartesian axes + + site n. atom positions (alat units) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Si tau( 2) = ( 0.3535534 0.3535534 0.3535534 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + + number of k points= 3 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( -0.3535534 -0.3535534 0.3535534), wk = 1.0000000 + k( 3) = ( -0.7071068 0.0000000 0.0000000), wk = 0.7500000 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 1.0000000 + k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.7500000 + + Dense grid: 16889 G-vectors FFT dimensions: ( 36, 36, 36) + + Smooth grid: 5985 G-vectors FFT dimensions: ( 32, 32, 32) + + Dynamical RAM for wfc: 0.05 MB + + Dynamical RAM for wfc (w. buffer): 0.18 MB + + Dynamical RAM for str. fact: 0.26 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 0.41 MB + + Dynamical RAM for qrad: 1.24 MB + + Dynamical RAM for rho,v,vnew: 1.84 MB + + Dynamical RAM for rhoin: 0.61 MB + + Dynamical RAM for rho*nmix: 4.12 MB + + Dynamical RAM for G-vectors: 1.01 MB + + Dynamical RAM for h,s,v(r/c): 0.00 MB + + Dynamical RAM for : 0.00 MB + + Dynamical RAM for psi: 0.09 MB + + Dynamical RAM for hpsi: 0.09 MB + + Dynamical RAM for spsi: 0.09 MB + + Dynamical RAM for wfcinit/wfcrot: 0.18 MB + + Dynamical RAM for addusdens: 48.45 MB + + Estimated static dynamical RAM per process > 11.98 MB + + Estimated max dynamical RAM per process > 60.43 MB + + Initial potential from superposition of free atoms + + starting charge 7.99888, renormalised to 8.00000 + Starting wfcs are 8 randomized atomic wfcs + + total cpu time spent up to now is 0.6 secs + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.7 secs + + total energy = -22.64518980 Ry + estimated scf accuracy < 0.09792017 Ry + + iteration # 2 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.22E-03, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.8 secs + + total energy = -22.64980764 Ry + estimated scf accuracy < 0.00617979 Ry + + iteration # 3 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 7.72E-05, avg # of iterations = 3.3 + + total cpu time spent up to now is 0.9 secs + + total energy = -22.65163482 Ry + estimated scf accuracy < 0.00022785 Ry + + iteration # 4 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.85E-06, avg # of iterations = 2.7 + + total cpu time spent up to now is 1.0 secs + + total energy = -22.65168638 Ry + estimated scf accuracy < 0.00012375 Ry + + iteration # 5 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.55E-06, avg # of iterations = 1.7 + + total cpu time spent up to now is 1.1 secs + + total energy = -22.65170219 Ry + estimated scf accuracy < 0.00000126 Ry + + iteration # 6 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.58E-08, avg # of iterations = 7.3 + + total cpu time spent up to now is 1.3 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 749 PWs) bands (ev): + + -5.5133 6.5084 6.5084 6.5084 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.3536 0.3536 ( 754 PWs) bands (ev): + + -3.1613 -0.5345 5.2785 5.2785 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.7071 0.0000 0.0000 ( 740 PWs) bands (ev): + + -1.3463 -1.3463 3.5876 3.5876 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + highest occupied level (ev): 6.5084 + +! total energy = -22.65170508 Ry + estimated scf accuracy < 0.00000043 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 5.27252544 Ry + hartree contribution = 1.26869376 Ry + xc contribution = -12.39398055 Ry + ewald contribution = -16.79894374 Ry + + convergence has been achieved in 6 iterations + + Writing output data file ./out/aiida.save/ + + init_run : 0.23s CPU 0.25s WALL ( 1 calls) + electrons : 0.48s CPU 0.65s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) + wfcinit:atom : 0.00s CPU 0.00s WALL ( 3 calls) + wfcinit:wfcr : 0.01s CPU 0.01s WALL ( 3 calls) + potinit : 0.02s CPU 0.02s WALL ( 1 calls) + hinit0 : 0.17s CPU 0.17s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.12s CPU 0.12s WALL ( 6 calls) + sum_band : 0.14s CPU 0.23s WALL ( 6 calls) + v_of_rho : 0.10s CPU 0.10s WALL ( 7 calls) + v_h : 0.00s CPU 0.00s WALL ( 7 calls) + v_xc : 0.09s CPU 0.09s WALL ( 7 calls) + newd : 0.14s CPU 0.24s WALL ( 7 calls) + mix_rho : 0.01s CPU 0.01s WALL ( 6 calls) + + Called by c_bands: + init_us_2 : 0.01s CPU 0.01s WALL ( 39 calls) + cegterg : 0.10s CPU 0.10s WALL ( 18 calls) + + Called by sum_band: + sum_band:wei : 0.00s CPU 0.00s WALL ( 6 calls) + sum_band:loo : 0.02s CPU 0.02s WALL ( 6 calls) + sum_band:buf : 0.00s CPU 0.00s WALL ( 18 calls) + sum_band:ini : 0.00s CPU 0.00s WALL ( 18 calls) + sum_band:cal : 0.00s CPU 0.00s WALL ( 18 calls) + sum_band:bec : 0.00s CPU 0.00s WALL ( 18 calls) + addusdens : 0.12s CPU 0.20s WALL ( 6 calls) + addusd:skk : 0.00s CPU 0.00s WALL ( 6 calls) + addusd:dgemm : 0.01s CPU 0.08s WALL ( 6 calls) + addusd:qvan2 : 0.08s CPU 0.08s WALL ( 6 calls) + + Called by *egterg: + cdiaghg : 0.00s CPU 0.00s WALL ( 72 calls) + cegterg:over : 0.00s CPU 0.00s WALL ( 54 calls) + cegterg:upda : 0.00s CPU 0.00s WALL ( 54 calls) + cegterg:last : 0.00s CPU 0.00s WALL ( 47 calls) + h_psi : 0.10s CPU 0.10s WALL ( 75 calls) + s_psi : 0.01s CPU 0.01s WALL ( 75 calls) + g_psi : 0.00s CPU 0.00s WALL ( 54 calls) + + Called by h_psi: + h_psi:calbec : 0.01s CPU 0.01s WALL ( 75 calls) + vloc_psi : 0.08s CPU 0.08s WALL ( 75 calls) + add_vuspsi : 0.01s CPU 0.01s WALL ( 75 calls) + + General routines + calbec : 0.01s CPU 0.01s WALL ( 93 calls) + fft : 0.05s CPU 0.05s WALL ( 89 calls) + ffts : 0.00s CPU 0.00s WALL ( 13 calls) + fftw : 0.08s CPU 0.09s WALL ( 584 calls) + interpolate : 0.01s CPU 0.01s WALL ( 7 calls) + + + PWSCF : 1.06s CPU 1.27s WALL + + + This run was terminated on: 17:46:14 16Aug2022 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/tests/calculations/importers/test_pw/test_default/out/aiida.save/data-file-schema.xml b/tests/calculations/importers/test_pw/test_default/out/aiida.save/data-file-schema.xml new file mode 100644 index 000000000..d03e7e011 --- /dev/null +++ b/tests/calculations/importers/test_pw/test_default/out/aiida.save/data-file-schema.xml @@ -0,0 +1,821 @@ + + + + + QEXSD_20.04.20 + XML file generated by PWSCF + This run was terminated on: 17:46:14 16 Aug 2022 + + + + 1 + 1 + 1 + 1 + 1 + 1 + + + + + scf + from_scratch + aiida + ./pseudo/ + ./out/ + false + false + true + low + 10000000 + 1 + 5.000000000000000e-5 + 5.000000000000000e-4 + 5.000000000000000e-1 + high + 100000 + + + 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a/tests/calculations/importers/test_pw/test_default/pseudo/Si.UPF b/tests/calculations/importers/test_pw/test_default/pseudo/Si.UPF new file mode 100644 index 000000000..f5a618f3b --- /dev/null +++ b/tests/calculations/importers/test_pw/test_default/pseudo/Si.UPF @@ -0,0 +1,4 @@ +