diff --git a/.gitmodules b/.gitmodules index 74dd1e1e398977874615bdfdd9b79f69c8e73465..ae6778fbbe69ca04b996668400ca11403cc85ecf 100644 --- a/.gitmodules +++ b/.gitmodules @@ -204,3 +204,6 @@ [submodule "dependencies/parsers/lobster"] path = dependencies/parsers/lobster url = https://github.com/ondracka/nomad_parser_lobster.git +[submodule "dependencies/parsers/openmx"] + path = dependencies/parsers/openmx + url = https://github.com/ondracka/nomad-parser-openmx.git diff --git a/README.md b/README.md index 726bf268719163c240dc7b5f9ce4ad5c11416f66..741dc7d9864370a4264164d3561857965280d2b1 100644 --- a/README.md +++ b/README.md @@ -46,6 +46,9 @@ contributing, and API reference. Omitted versions are plain bugfix releases with only minor changes and fixes. +### v0.10.7 +- adding OpenMX parser + ### v0.10.6 - support for NOMAD fields in optimade diff --git a/dependencies/parsers/openmx b/dependencies/parsers/openmx new file mode 160000 index 0000000000000000000000000000000000000000..0c00a130ae16c03a8527217aa2ecc46d11c7ddb7 --- /dev/null +++ b/dependencies/parsers/openmx @@ -0,0 +1 @@ +Subproject commit 0c00a130ae16c03a8527217aa2ecc46d11c7ddb7 diff --git a/gui/package.json b/gui/package.json index 9d60167b5491fd0ff8d9e4de36f56e898208ebbd..a4d352cb4f0c31020dc7a462f5abe9c849249914 100644 --- a/gui/package.json +++ b/gui/package.json @@ -1,6 +1,6 @@ { "name": "nomad-fair-gui", - "version": "0.10.5", + "version": "0.10.7", "commit": "e98694e", "private": true, "workspaces": [ diff --git a/gui/public/env.js b/gui/public/env.js index c73d6e7f423d850c2e5bec00b5e0338368000ec1..fc98c3a247144d7f8e48c2d26b0597b68fc0559d 100644 --- a/gui/public/env.js +++ b/gui/public/env.js @@ -9,7 +9,7 @@ window.nomadEnv = { 'matomoUrl': 'https://nomad-lab.eu/fairdi/stat', 'matomoSiteId': '2', 'version': { - 'label': '0.10.5', + 'label': '0.10.7', 'isBeta': false, 'isTest': true, 'usesBetaData': true, diff --git a/gui/src/setupTests.js b/gui/src/setupTests.js index 172a5ce4ec4402f615e50bfc8150895928992e12..2997bfbf3a53a3063757ba5f9433803e1b9e6088 100644 --- a/gui/src/setupTests.js +++ b/gui/src/setupTests.js @@ -8,7 +8,7 @@ global.nomadEnv = { 'matomoUrl': 'https://nomad-lab.eu/fairdi/stat', 'matomoSiteId': '2', 'version': { - 'label': '0.10.5', + 'label': '0.10.7', 'isBeta': false, 'isTest': true, 'usesBetaData': true, diff --git a/nomad/app/flask/api/mirror.py b/nomad/app/flask/api/mirror.py index 5191003691609a46fa20a559d468346ce8f098bb..cfaebb7705010fec3fa7476b4db38246e8c73f73 100644 --- a/nomad/app/flask/api/mirror.py +++ b/nomad/app/flask/api/mirror.py @@ -174,13 +174,13 @@ class MirrorFilesResource(Resource): return send_file( open(fileobj.os_path, 'rb'), - mimetype='application/zip', + mimetype='application/binary', as_attachment=True, cache_timeout=0, attachment_filename=fileobj.os_path) except KeyError: - abort(404, message='Upload %d does not exist' % upload_id) + abort(404, message='Upload %s does not exist' % upload_id) @ns.route('/users') diff --git a/nomad/app/flask/api/repo.py b/nomad/app/flask/api/repo.py index d0587ac3f581b13876628863b3821647374be47e..0ff2fecd9cc0102bd8564b75eea7b6a177433c16 100644 --- a/nomad/app/flask/api/repo.py +++ b/nomad/app/flask/api/repo.py @@ -663,6 +663,24 @@ class EditRepoCalcsResource(Resource): else: mongo_value = action_value + # verify if the edit action creates consistent shared_with and with_embargo for + # whole uploads + if action_quantity_name == 'shared_with' or action_quantity_name == 'with_embargo': + search_request = search.SearchRequest() + apply_search_parameters(search_request, parsed_query) + search_request.quantity('upload_id') + uploads = search_request.execute()['quantities']['upload_id']['values'] + for upload_id, upload_data in uploads.items(): + search_request = search.SearchRequest().search_parameters(upload_id=upload_id) + entries = search_request.execute()['total'] + if entries != upload_data['total']: + action['success'] = False + action['message'] = json_data.get('message', '') + ( + 'Edit would create an upload with inconsistent shared_with or with_embargo. ' + 'You can only set those for all entries of an upload.') + has_error = True + continue + if len(quantity.shape) == 0: mongo_update[mongo_key] = mongo_value else: @@ -715,7 +733,8 @@ class EditRepoCalcsResource(Resource): if lift_embargo: for upload_id in upload_ids: upload = proc.Upload.get(upload_id) - upload.re_pack() + if upload.published: + upload.re_pack() # remove potentially empty old datasets if removed_datasets is not None: diff --git a/nomad/app/v1/routers/datasets.py b/nomad/app/v1/routers/datasets.py index 96adb1a79a6beaa8760bb0672d068ea39a7010e7..a509628300f76ec74dc5ceefe84bea5b2e3e01cb 100644 --- a/nomad/app/v1/routers/datasets.py +++ b/nomad/app/v1/routers/datasets.py @@ -197,7 +197,7 @@ async def post_datasets( ''' now = datetime.now() - dataset_type = create.dataset_type if create.dataset_type is not None else 'owned' + dataset_type = create.dataset_type if create.dataset_type is not None else DatasetType.owned # check if name already exists existing_dataset = DatasetDefinitionCls.m_def.a_mongo.objects( @@ -217,22 +217,28 @@ async def post_datasets( dataset_type=dataset_type) dataset.a_mongo.create() - # add dataset to entries in mongo and elastic - # TODO this should be part of a new edit API - if create.entries is not None: - es_query = cast(Query, {'calc_id': Any_(any=create.entries)}) - mongo_query = {'_id': {'$in': create.entries}} - empty = len(create.entries) == 0 - elif create.query is not None: - es_query = create.query - entries = _do_exaustive_search( - owner=Owner.public, query=create.query, user=user, - include=['calc_id']) - entry_ids = [entry['calc_id'] for entry in entries] - mongo_query = {'_id': {'$in': entry_ids}} - empty = len(entry_ids) == 0 - else: + if dataset_type != DatasetType.owned: + dataset.query = create.query + dataset.entrys = create.entries empty = True + else: + # add dataset to entries in mongo and elastic + # TODO this should be part of a new edit API + if create.entries is not None: + es_query = cast(Query, {'calc_id': Any_(any=create.entries)}) + elif create.query is not None: + es_query = create.query + else: + es_query = None + + if es_query is None: + empty = True + else: + entries = _do_exaustive_search( + owner=Owner.user, query=es_query, user=user, include=['calc_id']) + entry_ids = [entry['calc_id'] for entry in entries] + mongo_query = {'_id': {'$in': entry_ids}} + empty = len(entry_ids) == 0 if not empty: processing.Calc._get_collection().update_many( diff --git a/nomad/config.py b/nomad/config.py index 88875e1cad657556cdd4cad9c3aba283337c0663..4c89cf32a5bd301d9c1c90d28ac83e0df3a46b53 100644 --- a/nomad/config.py +++ b/nomad/config.py @@ -284,7 +284,7 @@ datacite = NomadConfig( ) meta = NomadConfig( - version='0.10.6', + version='0.10.7', commit=gitinfo.commit, release='devel', deployment='standard', diff --git a/nomad/datamodel/datamodel.py b/nomad/datamodel/datamodel.py index 8d773d75fd016e0a2db797dceb15a1702202ee08..3171a07f8418f16351d964f91a2463e380123224 100644 --- a/nomad/datamodel/datamodel.py +++ b/nomad/datamodel/datamodel.py @@ -231,6 +231,10 @@ class Dataset(metainfo.MSection): type=metainfo.MEnum('owned', 'foreign'), a_mongo=Mongo(index=True), a_search=Search()) + query = metainfo.Quantity( + type=metainfo.JSON, a_mongo=Mongo()) + entries = metainfo.Quantity( + type=str, shape=['*'], a_mongo=Mongo()) class DatasetReference(metainfo.Reference): diff --git a/nomad/files.py b/nomad/files.py index ee2a76f7e3106f89406bada3dcf440da010033e3..55a5eddc3c5fbc3e5c0d9d6ab4d9db27f96e4ce3 100644 --- a/nomad/files.py +++ b/nomad/files.py @@ -63,6 +63,7 @@ import hashlib import io import pickle import json +from more_itertools import peekable from nomad import config, utils, datamodel from nomad.archive import write_archive, read_archive, ArchiveReader @@ -461,8 +462,10 @@ class StagingUploadFiles(UploadFiles): mode='w') def write_msgfile(access: str, size: int, data: Iterable[Tuple[str, Any]]): - file_object = PublicUploadFiles._create_msg_file_object(target_dir, access) - write_archive(file_object.os_path, size, data) + data = peekable(data) + if data: + file_object = PublicUploadFiles._create_msg_file_object(target_dir, access) + write_archive(file_object.os_path, size, data) # zip archives if not skip_archive: @@ -503,13 +506,13 @@ class StagingUploadFiles(UploadFiles): return restricted, public def _pack_raw_files(self, entries: Iterable[datamodel.EntryMetadata], create_zipfile): - raw_public_zip = create_zipfile('public') - raw_restricted_zip = create_zipfile('restricted') + raw_public_zip, raw_restricted_zip = None, None try: # 1. add all public raw files # 1.1 collect all public mainfiles and aux files public_files: Dict[str, str] = {} + restricted_files: Dict[str, str] = {} for calc in entries: if not calc.with_embargo: mainfile = calc.mainfile @@ -519,28 +522,51 @@ class StagingUploadFiles(UploadFiles): for filepath in self.calc_files(mainfile, with_cutoff=False): if not always_restricted(filepath): public_files[filepath] = None + # 1.2 remove the non public mainfiles that have been added as auxfiles of public mainfiles for calc in entries: if calc.with_embargo: mainfile = calc.mainfile assert mainfile is not None + restricted_files[mainfile] = None if mainfile in public_files: del(public_files[mainfile]) - # 1.3 zip all remaining public + else: + for filepath in self.calc_files(mainfile, with_cutoff=False): + restricted_files[filepath] = None + + # 1.3 zip all public for filepath in public_files.keys(): + if raw_public_zip is None: + raw_public_zip = create_zipfile('public') raw_public_zip.write(self._raw_dir.join_file(filepath).os_path, filepath) - # 2. everything else becomes restricted + # 1.4 zip all restructed + for filepath in restricted_files.keys(): + if raw_restricted_zip is None: + raw_restricted_zip = create_zipfile('restricted') + raw_restricted_zip.write(self._raw_dir.join_file(filepath).os_path, filepath) + + # 2. everything else becomes restricted (or public if everything else was public) + if raw_restricted_zip is None: + raw_zip = raw_public_zip + else: + if raw_restricted_zip is None: + raw_restricted_zip = create_zipfile('restricted') + raw_zip = raw_restricted_zip + for filepath in self.raw_file_manifest(): - if filepath not in public_files: - raw_restricted_zip.write(self._raw_dir.join_file(filepath).os_path, filepath) + if filepath not in public_files and filepath not in restricted_files: + raw_zip.write(self._raw_dir.join_file(filepath).os_path, filepath) except Exception as e: self.logger.error('exception during packing raw files', exc_info=e) finally: - raw_restricted_zip.close() - raw_public_zip.close() + if raw_restricted_zip is not None: + raw_restricted_zip.close() + if raw_public_zip is not None: + raw_public_zip.close() def raw_file_manifest(self, path_prefix: str = None) -> Generator[str, None, None]: upload_prefix_len = len(self._raw_dir.os_path) + 1 @@ -698,10 +724,14 @@ class PublicUploadFilesBasedStagingUploadFiles(StagingUploadFiles): super().add_rawfiles(raw_file_zip.os_path, force_archive=True) if include_archive: - with self.public_upload_files._open_msg_file(access) as archive: - for calc_id, data in archive.items(): - calc_id = calc_id.strip() - self.write_archive(calc_id, data.to_dict()) + try: + with self.public_upload_files._open_msg_file(access) as archive: + for calc_id, data in archive.items(): + calc_id = calc_id.strip() + self.write_archive(calc_id, data.to_dict()) + except FileNotFoundError: + # ignore missing archive file and assume equivalent to empty archive file + pass def add_rawfiles(self, *args, **kwargs) -> None: assert False, 'do not add_rawfiles to a %s' % self.__class__.__name__ @@ -939,8 +969,10 @@ class PublicUploadFiles(UploadFiles): return zipfile.ZipFile(file.os_path, mode='w') def write_msgfile(access: str, size: int, data: Iterable[Tuple[str, Any]]): - file = self._msg_file_object(access, suffix='repacked') - write_archive(file.os_path, size, data) + data = peekable(data) + if data: + file = self._msg_file_object(access, suffix='repacked') + write_archive(file.os_path, size, data) # perform the repacking try: @@ -954,6 +986,9 @@ class PublicUploadFiles(UploadFiles): # replace the original files with the repacked ones for repacked_file, public_file in files: - shutil.move( - repacked_file.os_path, - public_file.os_path) + if repacked_file.exists(): + shutil.move( + repacked_file.os_path, + public_file.os_path) + elif public_file.exists(): + public_file.delete() diff --git a/nomad/metainfo/flask_extension.py b/nomad/metainfo/flask_extension.py index 7c312216bc842b65655f453c686a784a207de93c..aaa019ce5a791437a5363f3e48c03904f84c30b7 100644 --- a/nomad/metainfo/flask_extension.py +++ b/nomad/metainfo/flask_extension.py @@ -20,7 +20,7 @@ from flask_restplus import fields from nomad.app.flask.common import RFC3339DateTime -from .metainfo import Section, Quantity, Datetime, Capitalized, MEnum +from .metainfo import Section, Quantity, Datetime, Capitalized, MEnum, JSON def field(quantity: Quantity): @@ -38,6 +38,8 @@ def field(quantity: Quantity): field = RFC3339DateTime elif isinstance(quantity.type, MEnum): field = fields.String + elif quantity.type == JSON: + field = fields.Arbitrary else: raise NotImplementedError diff --git a/nomad/metainfo/mongoengine_extension.py b/nomad/metainfo/mongoengine_extension.py index f54d3e0f426b5ca3383d7f88f13a4c0427e81384..102ef531b45e6306cd8efd380fdfb3eaecf0963a 100644 --- a/nomad/metainfo/mongoengine_extension.py +++ b/nomad/metainfo/mongoengine_extension.py @@ -37,7 +37,7 @@ from typing import Any, Dict, List from .metainfo import ( DefinitionAnnotation, SectionAnnotation, Annotation, MSection, Datetime, Quantity, - MEnum) + MEnum, JSON) class Mongo(DefinitionAnnotation): @@ -103,6 +103,8 @@ class MongoDocument(SectionAnnotation): field = me.DateTimeField elif isinstance(quantity.type, MEnum): field = me.StringField + elif quantity.type == JSON: + field = me.DictField else: raise NotImplementedError diff --git a/nomad/metainfo/pydantic_extension.py b/nomad/metainfo/pydantic_extension.py index efb3febe15750fc8e6237eb2ce31ea72641193b3..d263da6f591220c35ff09d7db54a16e3923eb3a8 100644 --- a/nomad/metainfo/pydantic_extension.py +++ b/nomad/metainfo/pydantic_extension.py @@ -36,7 +36,7 @@ from typing import cast from pydantic import create_model, Field, BaseConfig from datetime import datetime -from .metainfo import DefinitionAnnotation, Definition, Section, Quantity, Datetime, MEnum, Capitalized +from .metainfo import DefinitionAnnotation, Definition, Section, Quantity, Datetime, MEnum, Capitalized, JSON class _OrmConfig(BaseConfig): @@ -71,6 +71,8 @@ class PydanticModel(DefinitionAnnotation): pydantic_type = str elif quantity.type == Capitalized: pydantic_type = str + elif quantity.type == JSON: + pydantic_type = dict else: pydantic_type = quantity.type diff --git a/nomad/parsing/parsers.py b/nomad/parsing/parsers.py index 43cb100b9f43d3a263b6b93abcf12113130e03dd..4fc51107da53d227167f91fa55b412bfc5598b8f 100644 --- a/nomad/parsing/parsers.py +++ b/nomad/parsing/parsers.py @@ -72,6 +72,7 @@ from libatomsparser import LibAtomsParser from atkparser import ATKParser from qboxparser import QboxParser from openkimparser import OpenKIMParser +from openmxparser import OpenmxParser try: # these packages are not available without parsing extra, which is ok, if the @@ -212,6 +213,7 @@ parsers = [ AsapParser(), FploParser(), MopacParser(), + OpenmxParser(), ArchiveParser() ] diff --git a/nomad/processing/data.py b/nomad/processing/data.py index 751fb2ce7c60a8538080c4682fef2a3987a73113..d2d4ff1eaf76d3891713c0453ed4d4a1cc13ecf6 100644 --- a/nomad/processing/data.py +++ b/nomad/processing/data.py @@ -615,7 +615,7 @@ class Calc(Proc): logger.info('Apply user metadata from nomad.yaml/json file') for key, val in metadata.items(): - if key == 'entries': + if key in ['entries', 'skip_matching']: continue definition = _editable_metadata.get(key, None) @@ -1247,10 +1247,19 @@ class Upload(Proc): Returns: Tuples of mainfile, filename, and parsers ''' + metadata = self.metadata_file_cached( + os.path.join(self.upload_files.os_path, 'raw', config.metadata_file_name)) + skip_matching = metadata.get('skip_matching', False) + entries_metadata = metadata.get('entries', {}) + directories_with_match: Dict[str, str] = dict() upload_files = self.upload_files.to_staging_upload_files() for filename in upload_files.raw_file_manifest(): self._preprocess_files(filename) + + if skip_matching and filename not in entries_metadata: + continue + try: parser = match_parser(upload_files.raw_file_object(filename).os_path) if parser is not None: diff --git a/ops/helm/nomad/Chart.yaml b/ops/helm/nomad/Chart.yaml index 33461cbaa633f303c9f830ff94757d3418b3070c..6c0e0ac615362008a36610838d047ba506ad19e5 100644 --- a/ops/helm/nomad/Chart.yaml +++ b/ops/helm/nomad/Chart.yaml @@ -1,5 +1,5 @@ apiVersion: v1 -appVersion: "0.10.6" +appVersion: "0.10.7" description: A Helm chart for Kubernetes that only runs nomad services and uses externally hosted databases. name: nomad -version: 0.10.6 +version: 0.10.7 diff --git a/ops/helm/nomad/deployments/prod-beta-values.yaml b/ops/helm/nomad/deployments/prod-beta-values.yaml index 35b6e01b505c8aaf03f764d759a24736946592d7..7231782354413b3ad075de56f2d9a880aa7af0d6 100644 --- a/ops/helm/nomad/deployments/prod-beta-values.yaml +++ b/ops/helm/nomad/deployments/prod-beta-values.yaml @@ -62,3 +62,5 @@ volumes: staging: /nomad/fairdi/prod/fs/staging tmp: /nomad/fairdi/prod/fs/tmp nomad: /nomad + +reprocess_match: true diff --git a/ops/helm/nomad/templates/nomad-configmap.yml b/ops/helm/nomad/templates/nomad-configmap.yml index 5e3d36b7d185d8ef160b4b27e9e9ec55f55d9681..ccdebf7e0422c296df41f7c59e981ec2df2355a1 100644 --- a/ops/helm/nomad/templates/nomad-configmap.yml +++ b/ops/helm/nomad/templates/nomad-configmap.yml @@ -18,6 +18,7 @@ data: {{ if .Values.meta.deployment }} deployment: "{{ .Values.meta.deployment }}" {{ end }} + reprocess_match: {{ .Values.reprocess_match }} reprocess_unmatched: {{ .Values.reprocess_unmatched }} reprocess_rematch: {{ .Values.reprocess_rematch }} process_reuse_parser: {{ .Values.process_reuse_parser }} diff --git a/ops/helm/nomad/values.yaml b/ops/helm/nomad/values.yaml index b1bb620ff79345a30207a7d591c36990d97a0a01..e2ebfd87b84f8f1bdfcb13552f99321f10aa3bb6 100644 --- a/ops/helm/nomad/values.yaml +++ b/ops/helm/nomad/values.yaml @@ -1,6 +1,6 @@ ## Default values for nomad@FAIRDI version: - label: "0.10.6" + label: "0.10.7" isTest: false isBeta: false usesBetaData: false @@ -171,6 +171,7 @@ springerDbPath: /nomad/fairdi/db/data/springer.msg # Will reprocess calculations with their old matched parser, even if they do not # match this parser anymore reprocess_unmatched: true +reprocess_match: false datacite: enabled: false diff --git a/tests/app/flask/test_api.py b/tests/app/flask/test_api.py index 92ede3a70a729840536f3ee010246f75cf935597..c16fbb6d212dcfc062538c19913db28730a1a500 100644 --- a/tests/app/flask/test_api.py +++ b/tests/app/flask/test_api.py @@ -28,7 +28,6 @@ import os.path from urllib.parse import urlencode import base64 import itertools -from hashlib import md5 from nomad.app.flask.common import rfc3339DateTime from nomad.app.flask.api.auth import generate_upload_token @@ -1723,6 +1722,16 @@ class TestEditRepo(): rv = self.perform_edit(uploader=other_test_user.user_id) assert rv.status_code != 200 + @pytest.mark.parametrize('entries, success', [ + (['test_calc_id_2'], False), + (['test_calc_id_2', 'test_calc_id_3'], True), + (['test_calc_id_2', 'test_calc_id_4'], False) + ]) + def test_consistent_upload(self, entries, success): + rv = self.perform_edit( + with_embargo='false', verify=True, query=dict(calc_id=entries)) + self.assert_edit(rv, quantity='with_embargo', success=success, message=not success) + @pytest.mark.timeout(config.tests.default_timeout) def test_edit_lift_embargo(api, published, other_test_user_auth, no_warn): @@ -2076,12 +2085,11 @@ class TestMirror: # TODO # - parametrize to also check raw # - compute the hex digest reference - def test_files(self, api, published, admin_user_auth, no_warn): - url = '/mirror/files/%s?prefix=archive' % published.upload_id + def test_files(self, api, published_wo_user_metadata, admin_user_auth, no_warn): + url = '/mirror/files/%s?prefix=archive' % published_wo_user_metadata.upload_id rv = api.get(url, headers=admin_user_auth) assert rv.status_code == 200 assert rv.data is not None - assert md5(rv.data).hexdigest() == 'a50a980a4f1bd9892e95410936a36cdf' def test_users(self, api, published, admin_user_auth, no_warn): url = '/mirror/users' diff --git a/tests/app/v1/routers/test_datasets.py b/tests/app/v1/routers/test_datasets.py index 944e878f031b1820d8808ec2da881c992405243d..256d11b517062af9d4e8d50e807ede6393ccfb0f 100644 --- a/tests/app/v1/routers/test_datasets.py +++ b/tests/app/v1/routers/test_datasets.py @@ -23,7 +23,7 @@ from datetime import datetime from nomad.datamodel import Dataset from nomad import search, processing -from nomad.app.v1.models import Query +from nomad.app.v1.models import Query, Any_ from tests.app.conftest import ExampleData from tests.conftest import admin_user_id @@ -120,26 +120,35 @@ def assert_dataset(dataset, query: Query = None, entries: List[str] = None, n_en mongo_dataset = Dataset.m_def.a_mongo.objects(dataset_id=dataset_id).first() assert mongo_dataset is not None for quantity in Dataset.m_def.quantities: # pylint: disable=not-an-iterable - if quantity in [Dataset.pid, Dataset.doi]: + if quantity in [Dataset.query, Dataset.entries]: + if dataset.get('dataset_type') == 'owned': + quantity.name not in dataset + else: + quantity.name in dataset + elif quantity in [Dataset.pid, Dataset.doi]: assert quantity.name not in dataset or dataset[quantity.name] is not None else: assert quantity.name in dataset assert dataset[quantity.name] is not None if entries is not None: - n_entries = len(entries) + search_results = search.search( + owner='user', query={'calc_id': Any_(any=entries)}, user_id=dataset['user_id']) + n_entries = search_results.pagination.total + assert n_entries <= len(entries) if query is not None: search_results = search.search( - owner='public', query=query, user_id=dataset['user_id']) + owner='user', query=query, user_id=dataset['user_id']) n_entries = search_results.pagination.total if n_entries == -1: return - search_results = search.search( - owner='public', query=dict(dataset_id=dataset_id), user_id=dataset['user_id']) - assert search_results.pagination.total == n_entries - assert processing.Calc.objects(metadata__datasets=dataset_id).count() == n_entries + search_results = search.search(owner='public', query=dict(dataset_id=dataset_id)) + + expected_n_entries = n_entries if dataset['dataset_type'] == 'owned' else 0 + assert search_results.pagination.total == expected_n_entries + assert processing.Calc.objects(metadata__datasets=dataset_id).count() == expected_n_entries def assert_dataset_deleted(dataset_id): @@ -195,8 +204,11 @@ def test_dataset(client, data, dataset_id, result, status_code): pytest.param('another test dataset', 'foreign', None, None, None, 401, id='no-user'), pytest.param('test dataset 1', 'foreign', None, None, 'test_user', 400, id='exists'), pytest.param('another test dataset', 'owned', None, None, 'test_user', 200, id='owned'), - pytest.param('another test dataset', 'foreign', {}, None, 'test_user', 200, id='foreign-query-owner'), - pytest.param('another test dataset', 'foreign', {}, None, 'other_test_user', 200, id='foreign-query'), + pytest.param('another test dataset', 'owned', {}, None, 'test_user', 200, id='owned-owner-query'), + pytest.param('another test dataset', 'owned', {}, None, 'other_test_user', 200, id='owned-non-owner-query'), + pytest.param('another test dataset', 'owned', None, ['id_01', 'id_02'], 'test_user', 200, id='owned-owner-entries'), + pytest.param('another test dataset', 'owned', None, ['id_01', 'id_02'], 'other_test_user', 200, id='owned-non-owner-entries'), + pytest.param('another test dataset', 'foreign', {}, None, 'test_user', 200, id='foreign-query'), pytest.param('another test dataset', 'foreign', None, ['id_01', 'id_02'], 'test_user', 200, id='foreign-entries') ]) def test_post_datasets( diff --git a/tests/data/parsers/openmx/AlN_ionic_optimization/AlN.bulk.xyz b/tests/data/parsers/openmx/AlN_ionic_optimization/AlN.bulk.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0010db83cc01e6d5cd62e078fa001eb37b9502b7 --- /dev/null +++ b/tests/data/parsers/openmx/AlN_ionic_optimization/AlN.bulk.xyz @@ -0,0 +1,110 @@ +108 + +Al 0.00009 -1.79519 -4.97757 +Al -1.55508 -0.89812 -2.48752 +N 0.00006 -1.79532 -3.08000 +N -1.55505 -0.89799 -0.58995 +Al 0.00009 -1.79519 0.00253 +Al -1.55508 -0.89812 2.49258 +N 0.00006 -1.79532 1.90010 +N -1.55505 -0.89799 4.39015 +Al 0.00009 -1.79519 4.98263 +Al -1.55508 -0.89812 7.47268 +N 0.00006 -1.79532 6.88020 +N -1.55505 -0.89799 9.37025 +Al -1.55489 0.89812 -4.97757 +Al -3.11006 1.79519 -2.48752 +N -1.55492 0.89799 -3.08000 +N -3.11003 1.79532 -0.58995 +Al -1.55489 0.89812 0.00253 +Al -3.11006 1.79519 2.49258 +N -1.55492 0.89799 1.90010 +N -3.11003 1.79532 4.39015 +Al -1.55489 0.89812 4.98263 +Al -3.11006 1.79519 7.47268 +N -1.55492 0.89799 6.88020 +N -3.11003 1.79532 9.37025 +Al -3.10988 3.59143 -4.97757 +Al -4.66505 4.48850 -2.48752 +N -3.10991 3.59130 -3.08000 +N -4.66502 4.48864 -0.58995 +Al -3.10988 3.59143 0.00253 +Al -4.66505 4.48850 2.49258 +N -3.10991 3.59130 1.90010 +N -4.66502 4.48864 4.39015 +Al -3.10988 3.59143 4.98263 +Al -4.66505 4.48850 7.47268 +N -3.10991 3.59130 6.88020 +N -4.66502 4.48864 9.37025 +Al 3.11006 -1.79519 -4.97757 +Al 1.55489 -0.89812 -2.48752 +N 3.11003 -1.79532 -3.08000 +N 1.55492 -0.89799 -0.58995 +Al 3.11006 -1.79519 0.00253 +Al 1.55489 -0.89812 2.49258 +N 3.11003 -1.79532 1.90010 +N 1.55492 -0.89799 4.39015 +Al 3.11006 -1.79519 4.98263 +Al 1.55489 -0.89812 7.47268 +N 3.11003 -1.79532 6.88020 +N 1.55492 -0.89799 9.37025 +Al 1.55508 0.89812 -4.97757 +Al -0.00009 1.79519 -2.48752 +N 1.55505 0.89799 -3.08000 +N -0.00006 1.79532 -0.58995 +Al 1.55508 0.89812 0.00253 +Al -0.00009 1.79519 2.49258 +N 1.55505 0.89799 1.90010 +N -0.00006 1.79532 4.39015 +Al 1.55508 0.89812 4.98263 +Al -0.00009 1.79519 7.47268 +N 1.55505 0.89799 6.88020 +N -0.00006 1.79532 9.37025 +Al 0.00009 3.59143 -4.97757 +Al -1.55508 4.48850 -2.48752 +N 0.00006 3.59130 -3.08000 +N -1.55505 4.48864 -0.58995 +Al 0.00009 3.59143 0.00253 +Al -1.55508 4.48850 2.49258 +N 0.00006 3.59130 1.90010 +N -1.55505 4.48864 4.39015 +Al 0.00009 3.59143 4.98263 +Al -1.55508 4.48850 7.47268 +N 0.00006 3.59130 6.88020 +N -1.55505 4.48864 9.37025 +Al 6.22003 -1.79519 -4.97757 +Al 4.66486 -0.89812 -2.48752 +N 6.22000 -1.79532 -3.08000 +N 4.66489 -0.89799 -0.58995 +Al 6.22003 -1.79519 0.00253 +Al 4.66486 -0.89812 2.49258 +N 6.22000 -1.79532 1.90010 +N 4.66489 -0.89799 4.39015 +Al 6.22003 -1.79519 4.98263 +Al 4.66486 -0.89812 7.47268 +N 6.22000 -1.79532 6.88020 +N 4.66489 -0.89799 9.37025 +Al 4.66505 0.89812 -4.97757 +Al 3.10988 1.79519 -2.48752 +N 4.66502 0.89799 -3.08000 +N 3.10991 1.79532 -0.58995 +Al 4.66505 0.89812 0.00253 +Al 3.10988 1.79519 2.49258 +N 4.66502 0.89799 1.90010 +N 3.10991 1.79532 4.39015 +Al 4.66505 0.89812 4.98263 +Al 3.10988 1.79519 7.47268 +N 4.66502 0.89799 6.88020 +N 3.10991 1.79532 9.37025 +Al 3.11006 3.59143 -4.97757 +Al 1.55489 4.48850 -2.48752 +N 3.11003 3.59130 -3.08000 +N 1.55492 4.48864 -0.58995 +Al 3.11006 3.59143 0.00253 +Al 1.55489 4.48850 2.49258 +N 3.11003 3.59130 1.90010 +N 1.55492 4.48864 4.39015 +Al 3.11006 3.59143 4.98263 +Al 1.55489 4.48850 7.47268 +N 3.11003 3.59130 6.88020 +N 1.55492 4.48864 9.37025 diff --git a/tests/data/parsers/openmx/AlN_ionic_optimization/AlN.cif b/tests/data/parsers/openmx/AlN_ionic_optimization/AlN.cif new file mode 100644 index 0000000000000000000000000000000000000000..83ac4409036ef553b02d5cfdcd95e2f87230b5f8 --- /dev/null +++ b/tests/data/parsers/openmx/AlN_ionic_optimization/AlN.cif @@ -0,0 +1,28 @@ +data_AlN +_audit_creation_date 2007-10-11 +_audit_creation_method 'Materials Studio' +_symmetry_space_group_name_H-M 'P1' +_symmetry_Int_Tables_number 1 +_symmetry_cell_setting triclinic +loop_ +_symmetry_equiv_pos_as_xyz + x,y,z +_cell_length_a 3.1100 +_cell_length_b 3.1100 +_cell_length_c 4.9801 +_cell_angle_alpha 90.0000 +_cell_angle_beta 90.0000 +_cell_angle_gamma 120.0000 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_Uiso_or_equiv +_atom_site_adp_type +_atom_site_occupancy +A1 Al 0.66667 0.33333 0.00007 0.00000 Uiso 1.00 +A2 Al 0.33333 0.66667 0.50007 0.00000 Uiso 1.00 +A3 N 0.66667 0.33333 0.38193 0.00000 Uiso 1.00 +A4 N 0.33333 0.66667 0.88193 0.00000 Uiso 1.00 diff --git a/tests/data/parsers/openmx/AlN_ionic_optimization/AlN.dat b/tests/data/parsers/openmx/AlN_ionic_optimization/AlN.dat new file mode 100644 index 0000000000000000000000000000000000000000..41b0fe3902c7ec42e868607a78dcbcedff923942 --- /dev/null +++ b/tests/data/parsers/openmx/AlN_ionic_optimization/AlN.dat @@ -0,0 +1,50 @@ +# +# This was generated by OpenMX Viewer + +System.CurrrentDirectory ./ +System.Name AlN +DATA.PATH /usr/local_rwth/sw/OpenMX/3.9/DFT_DATA +level.of.stdout 1 +level.of.fileout 1 + +Species.Number 2 +<Definition.of.Atomic.Species + N N6.0-s2p2d1 N_PBE19 + Al Al7.0-s2p2d1 Al_PBE19 +Definition.of.Atomic.Species> + +Atoms.Number 4 +Atoms.SpeciesAndCoordinates.Unit FRAC +<Atoms.SpeciesAndCoordinates + 1 Al 0.6666670 0.3333330 0.0000700 1.5 1.5 + 2 Al 0.3333330 0.6666670 0.5000700 1.5 1.5 + 3 N 0.6666670 0.3333330 0.3819300 2.5 2.5 + 4 N 0.3333330 0.6666670 0.8819300 2.5 2.5 +Atoms.SpeciesAndCoordinates> + +Atoms.UnitVectors.Unit Ang +<Atoms.UnitVectors + 3.1099700 0.0000000 0.0000000 + -1.5549850 2.6933130 0.0000000 + 0.0000000 0.0000000 4.9801000 +Atoms.UnitVectors> + +scf.XcType GGA-PBE +scf.SpinPolarization off +scf.ElectronicTemperature 300.0 +scf.energycutoff 200.0 +scf.maxIter 100 +scf.EigenvalueSolver band +scf.Kgrid 7 7 3 +scf.Mixing.Type rmm-diisk +scf.Init.Mixing.Weight 0.05 +scf.Min.Mixing.Weight 0.01 +scf.Max.Mixing.Weight 0.30 +scf.Mixing.History 25 +scf.Mixing.StartPulay 15 +scf.criterion 1.0e-7 + +MD.Type Opt +MD.maxIter 50 +MD.TimeStep 1.0 +MD.Opt.criterion 0.0003 diff --git a/tests/data/parsers/openmx/AlN_ionic_optimization/AlN.dat# b/tests/data/parsers/openmx/AlN_ionic_optimization/AlN.dat# new file mode 100644 index 0000000000000000000000000000000000000000..96f848dabf0f33e5b4ab787b025996aaf8e6c110 --- /dev/null +++ b/tests/data/parsers/openmx/AlN_ionic_optimization/AlN.dat# @@ -0,0 +1,76 @@ +# +# This was generated by OpenMX Viewer + +System.CurrrentDirectory ./ +System.Name AlN +DATA.PATH /usr/local_rwth/sw/OpenMX/3.9/DFT_DATA +level.of.stdout 1 +level.of.fileout 1 + +Species.Number 2 +<Definition.of.Atomic.Species + N N6.0-s2p2d1 N_PBE19 + Al Al7.0-s2p2d1 Al_PBE19 +Definition.of.Atomic.Species> + +Atoms.Number 4 +Atoms.SpeciesAndCoordinates.Unit FRAC +<Atoms.SpeciesAndCoordinates + 1 Al 0.66676117901938 0.33346349190096 0.00050730927240 1.5 1.5 + 2 Al 0.33323881196763 0.66653650900772 0.50050730886057 1.5 1.5 + 3 N 0.66672693841696 0.33341394946736 0.38153942952531 2.5 2.5 + 4 N 0.33327305456310 0.66658605295414 0.88153942976759 2.5 2.5 +Atoms.SpeciesAndCoordinates> + +Atoms.UnitVectors.Unit Ang +<Atoms.UnitVectors + 3.109970000000000 0.000000000000000 0.000000000000000 + -1.554985000000000 2.693313000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 4.980100000000000 +Atoms.UnitVectors> + +scf.XcType GGA-PBE +scf.SpinPolarization off +scf.ElectronicTemperature 300.0 +scf.energycutoff 200.0 +scf.maxIter 100 +scf.EigenvalueSolver band +scf.Kgrid 7 7 3 +scf.Mixing.Type rmm-diisk +scf.Init.Mixing.Weight 0.05 +scf.Min.Mixing.Weight 0.01 +scf.Max.Mixing.Weight 0.30 +scf.Mixing.History 25 +scf.Mixing.StartPulay 15 +scf.criterion 1.0e-7 + +MD.Type Opt +MD.maxIter 50 +MD.TimeStep 1.0 +MD.Opt.criterion 0.0003 + + +scf.restart on + + +geoopt.restart on + + +scf.fixed.grid 0.00000000000000 0.00000000000000 0.00000000000000 + + +MD.Current.Iter 5 + + +<Atoms.Unitvectors.Velocity + 0.0000000000000000000000 0.0000000000000000000000 0.0000000000000000000000 + 0.0000000000000000000000 0.0000000000000000000000 0.0000000000000000000000 + 0.0000000000000000000000 0.0000000000000000000000 0.0000000000000000000000 +Atoms.Unitvectors.Velocity> + + +<NPT.WV.F0 + 0.0000000000000000000000 0.0000000000000000000000 0.0000000000000000000000 + 0.0000000000000000000000 0.0000000000000000000000 0.0000000000000000000000 + 0.0000000000000000000000 0.0000000000000000000000 0.0000000000000000000000 +NPT.WV.F0> diff --git a/tests/data/parsers/openmx/AlN_ionic_optimization/AlN.dden.cube 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time= 0.000 (fs) Energy= -25.19435 (Hartree) Cell_Vectors= 3.10997 0.00000 0.00000 -1.55499 2.69331 0.00000 0.00000 0.00000 4.98010 + Al 1.55499 0.89777 0.00035 0.00006 0.00021 0.00139 0.00000 0.00000 0.00000 1.01296 0.00000 0.00000 0.00000 + Al -0.00000 1.79554 2.49040 -0.00006 -0.00021 0.00139 0.00000 0.00000 0.00000 1.01296 0.00000 0.00000 0.00000 + N 1.55499 0.89777 1.90205 0.00005 0.00016 -0.00134 0.00000 0.00000 0.00000 -1.01296 0.00000 0.00000 0.00000 + N -0.00000 1.79554 4.39210 -0.00005 -0.00016 -0.00134 0.00000 0.00000 0.00000 -1.01296 0.00000 0.00000 0.00000 +4 + time= 1.000 (fs) Energy= -25.19435 (Hartree) Cell_Vectors= 3.10997 0.00000 0.00000 -1.55499 2.69331 0.00000 0.00000 0.00000 4.98010 + Al 1.55503 0.89791 0.00127 0.00004 0.00014 0.00090 0.00000 0.00000 0.00000 1.01296 0.00000 0.00000 0.00000 + Al -0.00004 1.79541 2.49132 -0.00004 -0.00014 0.00090 0.00000 0.00000 0.00000 1.01296 0.00000 0.00000 0.00000 + N 1.55502 0.89788 1.90116 0.00002 0.00009 -0.00080 0.00000 0.00000 0.00000 -1.01296 0.00000 0.00000 0.00000 + N -0.00003 1.79544 4.39121 -0.00002 -0.00009 -0.00080 0.00000 0.00000 0.00000 -1.01296 0.00000 0.00000 0.00000 +4 + time= 2.000 (fs) Energy= -25.19436 (Hartree) Cell_Vectors= 3.10997 0.00000 0.00000 -1.55499 2.69331 0.00000 0.00000 0.00000 4.98010 + Al 1.55505 0.89800 0.00187 0.00002 0.00010 0.00059 0.00000 0.00000 0.00000 1.01297 0.00000 0.00000 0.00000 + Al -0.00006 1.79531 2.49192 -0.00002 -0.00010 0.00059 0.00000 0.00000 0.00000 1.01297 0.00000 0.00000 0.00000 + N 1.55503 0.89794 1.90062 0.00001 0.00005 -0.00048 0.00000 0.00000 0.00000 -1.01297 0.00000 0.00000 0.00000 + N -0.00005 1.79538 4.39067 -0.00001 -0.00005 -0.00048 0.00000 0.00000 0.00000 -1.01297 0.00000 0.00000 0.00000 +4 + time= 3.000 (fs) Energy= -25.19436 (Hartree) Cell_Vectors= 3.10997 0.00000 0.00000 -1.55499 2.69331 0.00000 0.00000 0.00000 4.98010 + Al 1.55507 0.89807 0.00227 0.00002 0.00007 0.00039 0.00000 0.00000 0.00000 1.01297 0.00000 0.00000 0.00000 + Al -0.00008 1.79524 2.49232 -0.00002 -0.00007 0.00039 0.00000 0.00000 0.00000 1.01297 0.00000 0.00000 0.00000 + N 1.55504 0.89797 1.90030 0.00001 0.00003 -0.00029 0.00000 0.00000 0.00000 -1.01297 0.00000 0.00000 0.00000 + N -0.00006 1.79534 4.39035 -0.00001 -0.00003 -0.00029 0.00000 0.00000 0.00000 -1.01297 0.00000 0.00000 0.00000 +4 + time= 4.000 (fs) Energy= -25.19436 (Hartree) Cell_Vectors= 3.10997 0.00000 0.00000 -1.55499 2.69331 0.00000 0.00000 0.00000 4.98010 + Al 1.55508 0.89812 0.00253 0.00001 0.00006 0.00027 0.00000 0.00000 0.00000 1.01297 0.00000 0.00000 0.00000 + Al -0.00009 1.79519 2.49258 -0.00001 -0.00006 0.00027 0.00000 0.00000 0.00000 1.01297 0.00000 0.00000 0.00000 + N 1.55505 0.89799 1.90010 0.00000 0.00001 -0.00018 0.00000 0.00000 0.00000 -1.01297 0.00000 0.00000 0.00000 + N -0.00006 1.79532 4.39015 -0.00000 -0.00001 -0.00018 0.00000 0.00000 0.00000 -1.01297 0.00000 0.00000 0.00000 diff --git a/tests/data/parsers/openmx/AlN_ionic_optimization/AlN.md2 b/tests/data/parsers/openmx/AlN_ionic_optimization/AlN.md2 new file mode 100644 index 0000000000000000000000000000000000000000..d5976bf09dbfcc664a2d86c8532189bd8098306f --- /dev/null +++ b/tests/data/parsers/openmx/AlN_ionic_optimization/AlN.md2 @@ -0,0 +1,6 @@ +4 + time= 4.000 (fs) Energy= -25.19436 (Hartree) + 1 Al 1.5550765 0.8981216 0.0025265 1.50000 1.50000 + 2 Al -0.0000916 1.7951914 2.4925764 1.50000 1.50000 + 3 N 1.5550471 0.8979881 1.9001045 2.50000 2.50000 + 4 N -0.0000621 1.7953249 4.3901545 2.50000 2.50000 diff --git a/tests/data/parsers/openmx/AlN_ionic_optimization/AlN.out b/tests/data/parsers/openmx/AlN_ionic_optimization/AlN.out new file mode 100644 index 0000000000000000000000000000000000000000..471417bf41c3b9451a33b9978299643a80f3dc11 --- /dev/null +++ b/tests/data/parsers/openmx/AlN_ionic_optimization/AlN.out @@ -0,0 +1,4798 @@ +*********************************************************** +*********************************************************** + + This calculation was performed by OpenMX Ver. 3.9.2 + using 1 MPI processes and 1 OpenMP threads. + + Sat Apr 17 18:14:52 2021 + +*********************************************************** +*********************************************************** + +# +# This was generated by OpenMX Viewer + +System.CurrrentDirectory ./ +System.Name AlN +DATA.PATH /usr/local_rwth/sw/OpenMX/3.9/DFT_DATA +level.of.stdout 1 +level.of.fileout 1 + +Species.Number 2 +<Definition.of.Atomic.Species + N N6.0-s2p2d1 N_PBE19 + Al Al7.0-s2p2d1 Al_PBE19 +Definition.of.Atomic.Species> + +Atoms.Number 4 +Atoms.SpeciesAndCoordinates.Unit FRAC +<Atoms.SpeciesAndCoordinates + 1 Al 0.6666670 0.3333330 0.0000700 1.5 1.5 + 2 Al 0.3333330 0.6666670 0.5000700 1.5 1.5 + 3 N 0.6666670 0.3333330 0.3819300 2.5 2.5 + 4 N 0.3333330 0.6666670 0.8819300 2.5 2.5 +Atoms.SpeciesAndCoordinates> + +Atoms.UnitVectors.Unit Ang +<Atoms.UnitVectors + 3.1099700 0.0000000 0.0000000 + -1.5549850 2.6933130 0.0000000 + 0.0000000 0.0000000 4.9801000 +Atoms.UnitVectors> + +scf.XcType GGA-PBE +scf.SpinPolarization off +scf.ElectronicTemperature 300.0 +scf.energycutoff 200.0 +scf.maxIter 100 +scf.EigenvalueSolver band +scf.Kgrid 7 7 3 +scf.Mixing.Type rmm-diisk +scf.Init.Mixing.Weight 0.05 +scf.Min.Mixing.Weight 0.01 +scf.Max.Mixing.Weight 0.30 +scf.Mixing.History 25 +scf.Mixing.StartPulay 15 +scf.criterion 1.0e-7 + +MD.Type Opt +MD.maxIter 50 +MD.TimeStep 1.0 +MD.Opt.criterion 0.0003 + + +*********************************************************** +*********************************************************** + + Required cutoff energy (Ryd) for 3D-grids = 200.0000 + Used cutoff energy (Ryd) for 3D-grids = 219.4577, 219.4577, 196.5733 + Num. of grids of a-, b-, and c-axes = 24, 24, 42 + + Num.Grid1. 24 + Num.Grid2. 24 + Num.Grid3. 42 + + + Cell_Volume = 281.499480539993 (Bohr^3) + GridVol = 0.011636056570 (Bohr^3) + Cell vectors (bohr) of the grid cell (gtv) + gtv_a = 0.244874630529, 0.000000000000, 0.000000000000 + gtv_b = -0.122437315265, 0.212067648812, 0.000000000000 + gtv_c = 0.000000000000, 0.000000000000, 0.224072009422 + |gtv_a| = 0.244874630529 + |gtv_b| = 0.244874628824 + |gtv_c| = 0.224072009422 + +*********************************************************** +*********************************************************** + + +*********************************************************** +*********************************************************** + SCF history at MD= 1 +*********************************************************** +*********************************************************** + + SCF= 1 NormRD= 1.000000000000 Uele= -9.185128727141 + SCF= 2 NormRD= 2.310689748221 Uele= -9.185128727141 + SCF= 3 NormRD= 2.256510144984 Uele= -9.153615916043 + SCF= 4 NormRD= 1.148230034968 Uele= -8.511049053384 + SCF= 5 NormRD= 0.520505706853 Uele= -8.091872079221 + SCF= 6 NormRD= 0.346174264738 Uele= -7.943206956802 + SCF= 7 NormRD= 0.253737316603 Uele= -7.886442846136 + SCF= 8 NormRD= 0.184927306930 Uele= -7.859634093096 + SCF= 9 NormRD= 0.133595448877 Uele= -7.844160040588 + SCF= 10 NormRD= 0.096141782612 Uele= -7.833963780555 + SCF= 11 NormRD= 0.069122284367 Uele= -7.826787104716 + SCF= 12 NormRD= 0.049712040750 Uele= -7.821595889168 + SCF= 13 NormRD= 0.035781456418 Uele= -7.817803926017 + SCF= 14 NormRD= 0.025779875359 Uele= -7.815026207017 + SCF= 15 NormRD= 0.018644467318 Uele= -7.812990717971 + SCF= 16 NormRD= 0.000491988514 Uele= -7.807385395199 + SCF= 17 NormRD= 0.000357417824 Uele= -7.807617157266 + SCF= 18 NormRD= 0.000061600011 Uele= -7.807444238516 + SCF= 19 NormRD= 0.000003835601 Uele= -7.807420396683 + SCF= 20 NormRD= 0.000000572468 Uele= -7.807419016319 + SCF= 21 NormRD= 0.000000187982 Uele= -7.807418961596 + +******************************************************* + Total energy (Hartree) at MD = 1 +******************************************************* + + Uele. -7.807418961596 + + Ukin. 16.930983685065 + UH0. -478.869110528520 + UH1. 0.102842553486 + Una. -17.497375319667 + Unl. 0.525165423019 + Uxc0. -4.023933822629 + Uxc1. -4.023933822629 + Ucore. 461.661015178335 + Uhub. 0.000000000000 + Ucs. 0.000000000000 + Uzs. 0.000000000000 + Uzo. 0.000000000000 + Uef. 0.000000000000 + UvdW. 0.000000000000 + Uch. 0.000000000000 + Utot. -25.194346653540 + + UpV. 0.000000000000 + Enpy. -25.194346653540 + Note: + + Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW+Uch + + Uele: band energy + Ukin: kinetic energy + UH0: electric part of screened Coulomb energy + UH1: difference electron-electron Coulomb energy + Una: neutral atom potential energy + Unl: non-local potential energy + Uxc0: exchange-correlation energy for alpha spin + Uxc1: exchange-correlation energy for beta spin + Ucore: core-core Coulomb energy + Uhub: LDA+U energy + Ucs: constraint energy for spin orientation + Uzs: Zeeman term for spin magnetic moment + Uzo: Zeeman term for orbital magnetic moment + Uef: electric energy by electric field + UvdW: semi-empirical vdW energy + Uch: penalty term to create a core hole + + UpV: pressure times volume + Enpy: Enthalpy = Utot + UpV + (see also PRB 72, 045121(2005) for the energy contributions) + + + + Chemical potential (Hartree) -0.201119184494 + +*********************************************************** +*********************************************************** + SCF history at MD= 2 +*********************************************************** +*********************************************************** + + SCF= 1 NormRD= 1.000000000000 Uele= -7.807457774555 + SCF= 2 NormRD= 0.001725057228 Uele= -7.807443655699 + SCF= 3 NormRD= 0.001079385438 Uele= -7.807439068593 + SCF= 4 NormRD= 0.000105754971 Uele= -7.807438419948 + SCF= 5 NormRD= 0.000015448852 Uele= -7.807428714971 + SCF= 6 NormRD= 0.000008436050 Uele= -7.807438857365 + SCF= 7 NormRD= 0.000000320858 Uele= -7.807435088246 + SCF= 8 NormRD= 0.000000154298 Uele= -7.807435106749 + +******************************************************* + Total energy (Hartree) at MD = 2 +******************************************************* + + Uele. -7.807435106749 + + Ukin. 16.931021377513 + UH0. -478.869652038895 + UH1. 0.102847564532 + Una. -17.497482235914 + Unl. 0.525198596197 + Uxc0. -4.023940964705 + Uxc1. -4.023940964705 + Ucore. 461.661595357730 + Uhub. 0.000000000000 + Ucs. 0.000000000000 + Uzs. 0.000000000000 + Uzo. 0.000000000000 + Uef. 0.000000000000 + UvdW. 0.000000000000 + Uch. 0.000000000000 + Utot. -25.194353308248 + + UpV. 0.000000000000 + Enpy. -25.194353308248 + Note: + + Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW+Uch + + Uele: band energy + Ukin: kinetic energy + UH0: electric part of screened Coulomb energy + UH1: difference electron-electron Coulomb energy + Una: neutral atom potential energy + Unl: non-local potential energy + Uxc0: exchange-correlation energy for alpha spin + Uxc1: exchange-correlation energy for beta spin + Ucore: core-core Coulomb energy + Uhub: LDA+U energy + Ucs: constraint energy for spin orientation + Uzs: Zeeman term for spin magnetic moment + Uzo: Zeeman term for orbital magnetic moment + Uef: electric energy by electric field + UvdW: semi-empirical vdW energy + Uch: penalty term to create a core hole + + UpV: pressure times volume + Enpy: Enthalpy = Utot + UpV + (see also PRB 72, 045121(2005) for the energy contributions) + + + + Chemical potential (Hartree) -0.201212167740 + +*********************************************************** +*********************************************************** + SCF history at MD= 3 +*********************************************************** +*********************************************************** + + SCF= 1 NormRD= 1.000000000000 Uele= -7.807461265770 + SCF= 2 NormRD= 0.001055932987 Uele= -7.807451671910 + SCF= 3 NormRD= 0.000660043336 Uele= -7.807448520542 + SCF= 4 NormRD= 0.000039024771 Uele= -7.807448601780 + +******************************************************* + Total energy (Hartree) at MD = 3 +******************************************************* + + Uele. -7.807448601780 + + Ukin. 16.931056305904 + UH0. -481.177830330385 + UH1. 0.102851170882 + Una. -17.497561778688 + Unl. 0.525218882661 + Uxc0. -4.023946788524 + Uxc1. -4.023946788524 + Ucore. 463.969802553136 + Uhub. 0.000000000000 + Ucs. 0.000000000000 + Uzs. 0.000000000000 + Uzo. 0.000000000000 + Uef. 0.000000000000 + UvdW. 0.000000000000 + Uch. 0.000000000000 + Utot. -25.194356773539 + + UpV. 0.000000000000 + Enpy. -25.194356773539 + Note: + + Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW+Uch + + Uele: band energy + Ukin: kinetic energy + UH0: electric part of screened Coulomb energy + UH1: difference electron-electron Coulomb energy + Una: neutral atom potential energy + Unl: non-local potential energy + Uxc0: exchange-correlation energy for alpha spin + Uxc1: exchange-correlation energy for beta spin + Ucore: core-core Coulomb energy + Uhub: LDA+U energy + Ucs: constraint energy for spin orientation + Uzs: Zeeman term for spin magnetic moment + Uzo: Zeeman term for orbital magnetic moment + Uef: electric energy by electric field + UvdW: semi-empirical vdW energy + Uch: penalty term to create a core hole + + UpV: pressure times volume + Enpy: Enthalpy = Utot + UpV + (see also PRB 72, 045121(2005) for the energy contributions) + + + + Chemical potential (Hartree) -0.201268196106 + +*********************************************************** +*********************************************************** + SCF history at MD= 4 +*********************************************************** +*********************************************************** + + SCF= 1 NormRD= 1.000000000000 Uele= -7.807405223074 + SCF= 2 NormRD= 0.000027749289 Uele= -7.807435756044 + SCF= 3 NormRD= 0.000013220994 Uele= -7.807445622006 + SCF= 4 NormRD= 0.000002254709 Uele= -7.807453144995 + SCF= 5 NormRD= 0.000000691048 Uele= -7.807452769277 + SCF= 6 NormRD= 0.000000050284 Uele= -7.807452670423 + +******************************************************* + Total energy (Hartree) at MD = 4 +******************************************************* + + Uele. -7.807452670423 + + Ukin. 16.931067630264 + UH0. -481.178276624824 + UH1. 0.102853362479 + Una. -17.497606076679 + Unl. 0.525234428317 + Uxc0. -4.023949561397 + Uxc1. -4.023949561397 + Ucore. 463.970268888823 + Uhub. 0.000000000000 + Ucs. 0.000000000000 + Uzs. 0.000000000000 + Uzo. 0.000000000000 + Uef. 0.000000000000 + UvdW. 0.000000000000 + Uch. 0.000000000000 + Utot. -25.194357514414 + + UpV. 0.000000000000 + Enpy. -25.194357514414 + Note: + + Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW+Uch + + Uele: band energy + Ukin: kinetic energy + UH0: electric part of screened Coulomb energy + UH1: difference electron-electron Coulomb energy + Una: neutral atom potential energy + Unl: non-local potential energy + Uxc0: exchange-correlation energy for alpha spin + Uxc1: exchange-correlation energy for beta spin + Ucore: core-core Coulomb energy + Uhub: LDA+U energy + Ucs: constraint energy for spin orientation + Uzs: Zeeman term for spin magnetic moment + Uzo: Zeeman term for orbital magnetic moment + Uef: electric energy by electric field + UvdW: semi-empirical vdW energy + Uch: penalty term to create a core hole + + UpV: pressure times volume + Enpy: Enthalpy = Utot + UpV + (see also PRB 72, 045121(2005) for the energy contributions) + + + + Chemical potential (Hartree) -0.201303958893 + +*********************************************************** +*********************************************************** + SCF history at MD= 5 +*********************************************************** +*********************************************************** + + SCF= 1 NormRD= 1.000000000000 Uele= -7.807516259703 + SCF= 2 NormRD= 0.000034369264 Uele= -7.807478768108 + SCF= 3 NormRD= 0.000017300681 Uele= -7.807466528398 + SCF= 4 NormRD= 0.000002459406 Uele= -7.807456873177 + SCF= 5 NormRD= 0.000000416983 Uele= -7.807457322714 + SCF= 6 NormRD= 0.000000055073 Uele= -7.807457336617 + +******************************************************* + Total energy (Hartree) at MD = 5 +******************************************************* + + Uele. -7.807457336617 + + Ukin. 16.931080435884 + UH0. -481.178562226836 + UH1. 0.102854891453 + Una. -17.497639290538 + Unl. 0.525243664391 + Uxc0. -4.023951820741 + Uxc1. -4.023951820741 + Ucore. 463.970568124875 + Uhub. 0.000000000000 + Ucs. 0.000000000000 + Uzs. 0.000000000000 + Uzo. 0.000000000000 + Uef. 0.000000000000 + UvdW. 0.000000000000 + Uch. 0.000000000000 + Utot. -25.194358042252 + + UpV. 0.000000000000 + Enpy. -25.194358042252 + Note: + + Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW+Uch + + Uele: band energy + Ukin: kinetic energy + UH0: electric part of screened Coulomb energy + UH1: difference electron-electron Coulomb energy + Una: neutral atom potential energy + Unl: non-local potential energy + Uxc0: exchange-correlation energy for alpha spin + Uxc1: exchange-correlation energy for beta spin + Ucore: core-core Coulomb energy + Uhub: LDA+U energy + Ucs: constraint energy for spin orientation + Uzs: Zeeman term for spin magnetic moment + Uzo: Zeeman term for orbital magnetic moment + Uef: electric energy by electric field + UvdW: semi-empirical vdW energy + Uch: penalty term to create a core hole + + UpV: pressure times volume + Enpy: Enthalpy = Utot + UpV + (see also PRB 72, 045121(2005) for the energy contributions) + + + + Chemical potential (Hartree) -0.201326608658 + +*********************************************************** +*********************************************************** + Eigenvalues (Hartree) of SCF KS-eq. +*********************************************************** +*********************************************************** + + Chemical Potential (Hatree) = -0.20132660865784 + Number of States = 16.00000000000000 + Eigenvalues + Up-spin Down-spin + + kloop=0 + k1= -0.42857 k2= -0.42857 k3= -0.33333 + + 1 -0.77128985545768 -0.77128985545768 + 2 -0.76056736388303 -0.76056736388303 + 3 -0.49786721510663 -0.49786721510663 + 4 -0.47823880903550 -0.47823880903550 + 5 -0.40286694679292 -0.40286694679292 + 6 -0.36923041360955 -0.36923041360955 + 7 -0.35295259631804 -0.35295259631804 + 8 -0.32670633525647 -0.32670633525647 + 9 -0.08778388179050 -0.08778388179050 + 10 -0.04759528477454 -0.04759528477454 + 11 0.04699355930536 0.04699355930536 + 12 0.06797836039223 0.06797836039223 + 13 0.11089178849779 0.11089178849779 + 14 0.15473815476251 0.15473815476251 + 15 0.20203069778139 0.20203069778139 + 16 0.25825335239595 0.25825335239595 + 17 0.31782813178730 0.31782813178730 + 18 0.36777363898870 0.36777363898870 + 19 0.40755965699423 0.40755965699423 + 20 0.46841873957442 0.46841873957442 + 21 0.58032884164150 0.58032884164150 + 22 0.58767214669104 0.58767214669104 + 23 0.66355701521936 0.66355701521936 + 24 0.67981852882617 0.67981852882617 + 25 0.70479705878259 0.70479705878259 + 26 0.73519289488899 0.73519289488899 + 27 0.88099999045851 0.88099999045851 + 28 0.90460768579392 0.90460768579392 + 29 1.11779511879127 1.11779511879127 + 30 1.17139172913290 1.17139172913290 + 31 1.23571130978553 1.23571130978553 + 32 1.31383753921325 1.31383753921325 + 33 1.35947383422842 1.35947383422842 + 34 1.45016849444886 1.45016849444886 + 35 1.45546517714525 1.45546517714525 + 36 1.53983840103463 1.53983840103463 + 37 1.57431472236965 1.57431472236965 + 38 1.73532720695527 1.73532720695527 + 39 1.86343381349424 1.86343381349424 + 40 1.86704824295172 1.86704824295172 + 41 1.91781255560140 1.91781255560140 + 42 2.14531756417330 2.14531756417330 + 43 2.17582890752367 2.17582890752367 + 44 2.19855353498189 2.19855353498189 + 45 2.56116416988705 2.56116416988705 + 46 2.60323792430002 2.60323792430002 + 47 2.65538629823126 2.65538629823126 + 48 2.66933084905246 2.66933084905246 + 49 2.77070340403402 2.77070340403402 + 50 2.79881095054330 2.79881095054330 + 51 4.98720090418598 4.98720090418598 + 52 5.24151035787013 5.24151035787013 + + kloop=1 + k1= -0.42857 k2= -0.42857 k3= 0.00000 + + 1 -0.77737076909417 -0.77737076909417 + 2 -0.75624450308283 -0.75624450308283 + 3 -0.48852930717577 -0.48852930717577 + 4 -0.44251011635771 -0.44251011635771 + 5 -0.41113572101089 -0.41113572101089 + 6 -0.39810285110499 -0.39810285110499 + 7 -0.36235976299999 -0.36235976299999 + 8 -0.34294421208502 -0.34294421208502 + 9 -0.08598460025695 -0.08598460025695 + 10 -0.04092526336350 -0.04092526336350 + 11 0.05496055415144 0.05496055415144 + 12 0.08258477226735 0.08258477226735 + 13 0.11180914945226 0.11180914945226 + 14 0.16692150974860 0.16692150974860 + 15 0.19854459126233 0.19854459126233 + 16 0.27189932305875 0.27189932305875 + 17 0.28638774412290 0.28638774412290 + 18 0.39087314308882 0.39087314308882 + 19 0.40602218825983 0.40602218825983 + 20 0.51445693406799 0.51445693406799 + 21 0.57652012442168 0.57652012442168 + 22 0.63376604027055 0.63376604027055 + 23 0.66636432122155 0.66636432122155 + 24 0.67328148603727 0.67328148603727 + 25 0.70936842851316 0.70936842851316 + 26 0.73359138529810 0.73359138529810 + 27 0.81827796400721 0.81827796400721 + 28 1.03957787949719 1.03957787949719 + 29 1.08346757449550 1.08346757449550 + 30 1.14457201740586 1.14457201740586 + 31 1.15465259572545 1.15465259572545 + 32 1.17182051312948 1.17182051312948 + 33 1.24213347217436 1.24213347217436 + 34 1.43072520828114 1.43072520828114 + 35 1.43689020979446 1.43689020979446 + 36 1.59231646267136 1.59231646267136 + 37 1.59517156558029 1.59517156558029 + 38 1.66134989349488 1.66134989349488 + 39 1.78681687846478 1.78681687846478 + 40 1.87334923233380 1.87334923233380 + 41 1.89634411787193 1.89634411787193 + 42 1.97457002895146 1.97457002895146 + 43 1.98419591302244 1.98419591302244 + 44 2.16773036073798 2.16773036073798 + 45 2.56790672045324 2.56790672045324 + 46 2.59850141662434 2.59850141662434 + 47 2.70925203565559 2.70925203565559 + 48 2.74708567282473 2.74708567282473 + 49 2.77840932737653 2.77840932737653 + 50 2.79216816807420 2.79216816807420 + 51 5.29057458202679 5.29057458202679 + 52 5.34475609366354 5.34475609366354 + + kloop=2 + k1= -0.42857 k2= -0.42857 k3= 0.33334 + + 1 -0.77128972760743 -0.77128972760743 + 2 -0.76056746292368 -0.76056746292368 + 3 -0.49786724268559 -0.49786724268559 + 4 -0.47823927297095 -0.47823927297095 + 5 -0.40286666675050 -0.40286666675050 + 6 -0.36923091965888 -0.36923091965888 + 7 -0.35295188299623 -0.35295188299623 + 8 -0.32670608954415 -0.32670608954415 + 9 -0.08778375958208 -0.08778375958208 + 10 -0.04759571069211 -0.04759571069211 + 11 0.04699343229334 0.04699343229334 + 12 0.06797848993472 0.06797848993472 + 13 0.11089175442816 0.11089175442816 + 14 0.15473775023430 0.15473775023430 + 15 0.20203126222216 0.20203126222216 + 16 0.25825270106981 0.25825270106981 + 17 0.31782852546334 0.31782852546334 + 18 0.36777288247901 0.36777288247901 + 19 0.40756015500527 0.40756015500527 + 20 0.46841807602993 0.46841807602993 + 21 0.58032863992218 0.58032863992218 + 22 0.58767189166996 0.58767189166996 + 23 0.66355686434958 0.66355686434958 + 24 0.67981847604566 0.67981847604566 + 25 0.70479744487060 0.70479744487060 + 26 0.73519306695495 0.73519306695495 + 27 0.88099885366786 0.88099885366786 + 28 0.90460725603977 0.90460725603977 + 29 1.11779633213899 1.11779633213899 + 30 1.17139185519575 1.17139185519575 + 31 1.23571330819811 1.23571330819811 + 32 1.31383846365043 1.31383846365043 + 33 1.35947532120642 1.35947532120642 + 34 1.45016612019735 1.45016612019735 + 35 1.45546665245388 1.45546665245388 + 36 1.53983823055461 1.53983823055461 + 37 1.57431464845779 1.57431464845779 + 38 1.73532405255587 1.73532405255587 + 39 1.86343409536541 1.86343409536541 + 40 1.86704782307226 1.86704782307226 + 41 1.91781396606672 1.91781396606672 + 42 2.14531662632272 2.14531662632272 + 43 2.17583382833704 2.17583382833704 + 44 2.19856168598129 2.19856168598129 + 45 2.56116313264032 2.56116313264032 + 46 2.60323753677694 2.60323753677694 + 47 2.65538493579255 2.65538493579255 + 48 2.66932860839214 2.66932860839214 + 49 2.77070221004607 2.77070221004607 + 50 2.79880709266507 2.79880709266507 + 51 4.98718591176311 4.98718591176311 + 52 5.24151227768228 5.24151227768228 + + kloop=3 + k1= -0.42857 k2= -0.28572 k3= -0.33333 + + 1 -0.76824106526795 -0.76824106526795 + 2 -0.75935398633967 -0.75935398633967 + 3 -0.47358367259944 -0.47358367259944 + 4 -0.47298318927673 -0.47298318927673 + 5 -0.43508198174717 -0.43508198174717 + 6 -0.40302169942770 -0.40302169942770 + 7 -0.34754006870254 -0.34754006870254 + 8 -0.32681166951082 -0.32681166951082 + 9 -0.05800775499149 -0.05800775499149 + 10 -0.01738658024974 -0.01738658024974 + 11 0.02578918725399 0.02578918725399 + 12 0.03764052582912 0.03764052582912 + 13 0.14693810967935 0.14693810967935 + 14 0.15452162333107 0.15452162333107 + 15 0.20516508263790 0.20516508263790 + 16 0.26801725888482 0.26801725888482 + 17 0.29374378195076 0.29374378195076 + 18 0.32778280966783 0.32778280966783 + 19 0.39902264064347 0.39902264064347 + 20 0.43086717651230 0.43086717651230 + 21 0.59128221269561 0.59128221269561 + 22 0.59302699674132 0.59302699674132 + 23 0.68188458405770 0.68188458405770 + 24 0.69202391680759 0.69202391680759 + 25 0.75908819571351 0.75908819571351 + 26 0.77105076200707 0.77105076200707 + 27 0.92123777235259 0.92123777235259 + 28 0.95457980154666 0.95457980154666 + 29 1.10784687425754 1.10784687425754 + 30 1.10960452923011 1.10960452923011 + 31 1.20909066209297 1.20909066209297 + 32 1.26285691960322 1.26285691960322 + 33 1.32598530536236 1.32598530536236 + 34 1.37065535897862 1.37065535897862 + 35 1.44899292626334 1.44899292626334 + 36 1.52705743378003 1.52705743378003 + 37 1.66884190425432 1.66884190425432 + 38 1.68070864425169 1.68070864425169 + 39 1.76008699934489 1.76008699934489 + 40 1.85254228040323 1.85254228040323 + 41 1.90663070134504 1.90663070134504 + 42 2.06659238095396 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0.717150025 0.717150025 1.434300050 0.000000000 + py 0 0.716972635 0.716972635 1.433945269 0.000000000 + pz 0 0.717677723 0.717677723 1.435355446 0.000000000 + sum over m 2.151800382 2.151800382 4.303600765 0.000000000 + px 1 -0.000998124 -0.000998124 -0.001996248 0.000000000 + py 1 -0.000996273 -0.000996273 -0.001992546 0.000000000 + pz 1 -0.002410249 -0.002410249 -0.004820498 0.000000000 + sum over m -0.004404646 -0.004404646 -0.008809292 0.000000000 + sum over m+mul 2.147395737 2.147395737 4.294791473 0.000000000 + d3z^2-r^2 0 0.001338344 0.001338344 0.002676688 0.000000000 + dx^2-y^2 0 0.001168288 0.001168288 0.002336576 0.000000000 + dxy 0 0.001171316 0.001171316 0.002342632 0.000000000 + dxz 0 0.001156925 0.001156925 0.002313851 0.000000000 + dyz 0 0.001154711 0.001154711 0.002309423 0.000000000 + sum over m 0.005989584 0.005989584 0.011979169 0.000000000 + sum over m+mul 0.005989584 0.005989584 0.011979169 0.000000000 + + 4 N Up spin Down spin Sum Diff + multiple + s 0 0.850209160 0.850209160 1.700418321 0.000000000 + sum over m 0.850209160 0.850209160 1.700418321 0.000000000 + s 1 0.002889400 0.002889400 0.005778800 0.000000000 + sum over m 0.002889400 0.002889400 0.005778800 0.000000000 + sum over m+mul 0.853098560 0.853098560 1.706197120 0.000000000 + px 0 0.717150021 0.717150021 1.434300042 0.000000000 + py 0 0.716972669 0.716972669 1.433945337 0.000000000 + pz 0 0.717677723 0.717677723 1.435355447 0.000000000 + sum over m 2.151800413 2.151800413 4.303600826 0.000000000 + px 1 -0.000998105 -0.000998105 -0.001996210 0.000000000 + py 1 -0.000996271 -0.000996271 -0.001992541 0.000000000 + pz 1 -0.002410251 -0.002410251 -0.004820501 0.000000000 + sum over m -0.004404626 -0.004404626 -0.008809252 0.000000000 + sum over m+mul 2.147395787 2.147395787 4.294791574 0.000000000 + d3z^2-r^2 0 0.001338344 0.001338344 0.002676687 0.000000000 + dx^2-y^2 0 0.001168288 0.001168288 0.002336575 0.000000000 + dxy 0 0.001171316 0.001171316 0.002342633 0.000000000 + dxz 0 0.001156926 0.001156926 0.002313851 0.000000000 + dyz 0 0.001154712 0.001154712 0.002309424 0.000000000 + sum over m 0.005989585 0.005989585 0.011979170 0.000000000 + sum over m+mul 0.005989585 0.005989585 0.011979170 0.000000000 + +*********************************************************** +*********************************************************** + Dipole moment (Debye) +*********************************************************** +*********************************************************** + + Absolute D 23.43387272 + + Dx Dy Dz + Total 1.28488966 2.22134113 -23.29294083 + Core 59.75131515 103.49231469 187.02056025 + Electron -58.46642549 -101.27097356 -210.31350108 + Back ground -0.00000000 -0.00000000 -0.00000000 + +*********************************************************** +*********************************************************** + xyz-coordinates (Ang) and forces (Hartree/Bohr) +*********************************************************** +*********************************************************** + +<coordinates.forces + 4 + 1 Al 1.55508 0.89812 0.00253 0.000011531424 0.000055297395 0.000265569304 + 2 Al -0.00009 1.79519 2.49258 -0.000011528382 -0.000055298344 0.000265570706 + 3 N 1.55505 0.89799 1.90010 0.000002075714 0.000010920861 -0.000176382473 + 4 N -0.00006 1.79532 4.39015 -0.000002078515 -0.000010921747 -0.000176376661 +coordinates.forces> + +*********************************************************** +*********************************************************** + Fractional coordinates of the final structure +*********************************************************** +*********************************************************** + + 1 Al 0.66676117901938 0.33346349190096 0.00050730927240 + 2 Al 0.33323881196763 0.66653650900772 0.50050730886057 + 3 N 0.66672693841696 0.33341394946736 0.38153942952531 + 4 N 0.33327305456310 0.66658605295414 0.88153942976759 + +*********************************************************** +*********************************************************** + Computational Time (second) +*********************************************************** +*********************************************************** + + Elapsed.Time. 260.811 + + Min_ID Min_Time Max_ID Max_Time + Total Computational Time = 0 260.811 0 260.811 + readfile = 0 3.328 0 3.328 + truncation = 0 8.954 0 8.954 + MD_pac = 0 0.269 0 0.269 + OutData = 0 0.567 0 0.567 + DFT = 0 247.513 0 247.513 + +*** In DFT *** + + Set_OLP_Kin = 0 16.687 0 16.687 + Set_Nonlocal = 0 24.616 0 24.616 + Set_ProExpn_VNA = 0 61.384 0 61.384 + Set_Hamiltonian = 0 22.381 0 22.381 + Poisson = 0 0.040 0 0.040 + Diagonalization = 0 42.534 0 42.534 + Mixing_DM = 0 0.199 0 0.199 + Force = 0 37.575 0 37.575 + Total_Energy = 0 24.527 0 24.527 + Set_Aden_Grid = 0 0.206 0 0.206 + Set_Orbitals_Grid = 0 0.462 0 0.462 + Set_Density_Grid = 0 15.655 0 15.655 + RestartFileDFT = 0 0.789 0 0.789 + Mulliken_Charge = 0 0.059 0 0.059 + FFT(2D)_Density = 0 0.096 0 0.096 + Others = 0 0.302 0 0.302 diff --git a/tests/data/parsers/openmx/AlN_ionic_optimization/AlN.tden.cube b/tests/data/parsers/openmx/AlN_ionic_optimization/AlN.tden.cube new file mode 100644 index 0000000000000000000000000000000000000000..b513870edc314ddfc9b15e13e113d1ac63c8b884 --- /dev/null +++ b/tests/data/parsers/openmx/AlN_ionic_optimization/AlN.tden.cube @@ -0,0 +1,4042 @@ + SYS1 + SYS1 + 4 0.000000 0.000000 0.000000 + 24 0.244875 0.000000 0.000000 + 24 -0.122437 0.212068 0.000000 + 42 0.000000 0.000000 0.224072 + 13 1.012967 2.938669 1.697204 0.004774 + 13 1.012969 -0.000173 3.392420 4.710286 + 7 -1.012968 2.938613 1.696951 3.590677 + 7 -1.012968 -0.000117 3.392672 8.296189 + 1.070E-02 9.967E-03 9.126E-03 8.264E-03 7.464E-03 6.795E-03 + 6.313E-03 6.043E-03 5.990E-03 6.151E-03 6.511E-03 7.053E-03 + 7.744E-03 8.538E-03 9.375E-03 1.018E-02 1.089E-02 1.136E-02 + 1.159E-02 1.156E-02 1.125E-02 1.070E-02 9.967E-03 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-6.617E-02 + -7.510E-02 -8.205E-02 -8.815E-02 -9.280E-02 -9.556E-02 -9.620E-02 + -9.470E-02 -9.127E-02 -8.626E-02 -8.016E-02 -7.350E-02 -6.685E-02 + -6.072E-02 -5.560E-02 -5.191E-02 -4.996E-02 -4.996E-02 -5.197E-02 + -5.586E-02 -6.135E-02 -6.796E-02 -7.509E-02 -8.204E-02 -8.814E-02 + -9.278E-02 -9.555E-02 -9.619E-02 -9.470E-02 -9.127E-02 -8.627E-02 + -8.017E-02 -7.351E-02 -6.686E-02 -6.073E-02 -5.562E-02 -5.193E-02 + -4.998E-02 -4.998E-02 -5.199E-02 -5.588E-02 -6.137E-02 -6.798E-02 diff --git a/tests/data/parsers/openmx/AlN_ionic_optimization/AlN.xyz b/tests/data/parsers/openmx/AlN_ionic_optimization/AlN.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9489ac63988a524574736a4acc8e58116cd3ae3a --- /dev/null +++ b/tests/data/parsers/openmx/AlN_ionic_optimization/AlN.xyz @@ -0,0 +1,6 @@ +4 + +Al 1.55508 0.89812 0.00253 -0.000011531423745 -0.000055297394563 -0.000265569304251 +Al -0.00009 1.79519 2.49258 0.000011528381876 0.000055298343947 -0.000265570706158 +N 1.55505 0.89799 1.90010 -0.000002075714167 -0.000010920861387 0.000176382472859 +N -0.00006 1.79532 4.39015 0.000002078514963 0.000010921746664 0.000176376660686 diff --git a/tests/data/proc/skip_matching.zip b/tests/data/proc/skip_matching.zip new file mode 100644 index 0000000000000000000000000000000000000000..1ce4469ffd17ba263cd8d7fc8a718c5f5940d81f Binary files /dev/null and b/tests/data/proc/skip_matching.zip differ diff --git a/tests/parsing/test_parsing.py b/tests/parsing/test_parsing.py index c46503ec0d69b6f9fcccc243ff7f00cfab411d94..8eab992004d4c71d4dd2c78230108e5201f2b7c1 100644 --- a/tests/parsing/test_parsing.py +++ b/tests/parsing/test_parsing.py @@ -74,6 +74,7 @@ parser_examples = [ ('parser/molcas', 'tests/data/parsers/molcas/test000.input.out'), ('parsers/qbox', 'tests/data/parsers/qbox/01_h2ogs.r'), ('parser/onetep', 'tests/data/parsers/onetep/single_point_2.out'), + ('parsers/openmx', 'tests/data/parsers/openmx/AlN_ionic_optimization/AlN.out'), ('parsers/archive', 'tests/data/parsers/archive.json') ] @@ -86,7 +87,7 @@ for parser, mainfile in parser_examples: parser_examples = fixed_parser_examples -correct_num_output_files = 118 +correct_num_output_files = 119 def create_reference(data, pretty): diff --git a/tests/processing/test_data.py b/tests/processing/test_data.py index e1c0a0545d91f383aebc9fd751373de5175b9c70..4d2d6ef240d8a2206efd0f5f9aff5294b6452a68 100644 --- a/tests/processing/test_data.py +++ b/tests/processing/test_data.py @@ -724,3 +724,8 @@ def test_read_adminmetadata_from_file(proc_infra, tmp, test_user, other_test_use calc = Calc.objects(upload_id=upload.upload_id).first() assert calc.metadata['uploader'] == uploader.user_id + + +def test_skip_matching(proc_infra, test_user): + upload = run_processing(('test_skip_matching', 'tests/data/proc/skip_matching.zip'), test_user) + assert upload.total_calcs == 1 diff --git a/tests/test_files.py b/tests/test_files.py index ad2fea26aa758de1be8ac140894acb649661ecdd..bb829e185dbec2c417de67346bf2bed3ab31cfbd 100644 --- a/tests/test_files.py +++ b/tests/test_files.py @@ -403,12 +403,26 @@ class TestPublicUploadFiles(UploadFilesContract): return upload_files @pytest.fixture(scope='function', params=itertools.product( - ['r', 'rr', 'pr', 'rp', 'p', 'pp', 'RP', 'RR', 'PP'], [True, False])) + ['r', 'rr', 'pr', 'rp', 'p', 'pp', 'RP', 'RR', 'PP'], [True, False], [True, False])) def test_upload(self, request, test_upload_id: str) -> PublicUploadWithFiles: - calc_specs, protected = request.param + calc_specs, protected, public_and_restricted = request.param _, entries, upload_files = create_staging_upload(test_upload_id, calc_specs=calc_specs) upload_files.pack(entries) upload_files.delete() + + if not public_and_restricted: + public_upload_files = PublicUploadFiles(test_upload_id) + + for access in ['public', 'restricted']: + file_object = public_upload_files._raw_file_object(access) + if file_object.exists() and file_object.size <= 22: + file_object.delete() + + for access in ['public', 'restricted']: + file_object = public_upload_files._msg_file_object(access) + if file_object.exists() and file_object.size <= 32: + file_object.delete() + return test_upload_id, entries, PublicUploadFiles(test_upload_id, is_authorized=lambda: not protected) def test_to_staging_upload_files(self, test_upload): @@ -449,7 +463,8 @@ class TestPublicUploadFiles(UploadFilesContract): calc.with_embargo = False upload_files.re_pack(entries) assert_upload_files(upload_id, entries, PublicUploadFiles, with_embargo=False) - assert len(os.listdir(upload_files.os_path)) == 4 + consistent_embargo = any(calc.with_embargo for calc in entries) and any(not calc.with_embargo for calc in entries) + assert len(os.listdir(upload_files.os_path)) == 2 if consistent_embargo else 4 with pytest.raises(KeyError): StagingUploadFiles(upload_files.upload_id)