X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=qcg%2Fviews.py;h=a45969479824212cb6f027c66c532085c85d0145;hb=5e1c3d729bd5bb38ce285159d8df8ca696670094;hp=2a26f83ef283e2a15d185ad48fae2a36c59a58be;hpb=ea9cb5c97dad92d878bb36abcea1ea7fb6e14b24;p=qcg-portal.git diff --git a/qcg/views.py b/qcg/views.py index 2a26f83..a459694 100644 --- a/qcg/views.py +++ b/qcg/views.py @@ -1,24 +1,40 @@ # coding=utf-8 from datetime import datetime, timedelta + from django.conf import settings +from django.contrib import messages from django.contrib.auth import REDIRECT_FIELD_NAME from django.contrib.auth.decorators import login_required +from django.core.exceptions import SuspiciousOperation from django.core.urlresolvers import reverse from django.db.models import Q from django.http import HttpResponse, QueryDict -from django.shortcuts import render, get_object_or_404 +from django.shortcuts import render, get_object_or_404, redirect +from django.utils.html import format_html from django.utils.http import urlencode from django.utils.timezone import UTC +from django.views.decorators.http import require_POST from django_openid_auth.views import make_consumer from openid.extensions import ax -from pyqcg import QCG -from pyqcg.description import JobDescription -from pyqcg.utils import Credential - -from qcg.forms import FiltersForm, ColumnsForm, JobDescriptionForm, EnvFormSet -from qcg.utils import paginator_context -from qcg.sync import update_user_data - +from pyqcg.utils import PyqcgException + +from filex.forms import HostPathNameForm, RenameForm, ArchiveForm, HostPathForm +from filex.ftp import FTPOperation, FTPError +from filex.views import make_url +from qcg.forms import FiltersForm, ColumnsForm, JobDescriptionForm, EnvFormSet, JobTemplateForm +from qcg.models import JobTemplate +from qcg.utils import paginator_context, to_job_desc, to_form_data +from qcg.service import update_user_data, update_job, cancel, clean + + +from django.utils import encoding +import string +import random +import os +from qcg import constants +from qcg.utils import chunks +# for Debugging +from pprint import pprint def index(request): return render(request, 'qcg/base.html') @@ -57,9 +73,7 @@ def parse_date(string): @login_required def jobs_list(request): - QCG.start() update_user_data(request.user, request.session['proxy']) - QCG.stop() tasks = request.user.tasks.order_by('-job__submission_time', '-submission_time') \ .select_related('job').prefetch_related('allocations__nodes') @@ -70,6 +84,7 @@ def jobs_list(request): keywords = filters.cleaned_data['keywords'] status = filters.cleaned_data['status'] host = filters.cleaned_data['host'] + purged = filters.cleaned_data['purged'] submission = filters.cleaned_data['submission'] finish = filters.cleaned_data['finish'] @@ -101,6 +116,14 @@ def jobs_list(request): for h in host: selected_filters.append((host_dict[h], 'host', h)) + if isinstance(purged, bool): + tasks = tasks.filter(purged=purged) + + if purged: + selected_filters.append((u"Usunięty katalog roboczy", 'purged', '1')) + else: + selected_filters.append((u"Istniejący katalog roboczy", 'purged', '0')) + if submission: start, end = submission.split('-') @@ -141,7 +164,7 @@ def jobs_list(request): def job_details(request, job_id): job = get_object_or_404(request.user.jobs.prefetch_related('tasks'), job_id=job_id) - return render(request, 'qcg/job.html', {'job': job}) + return render(request, 'qcg/job.html', process_details(request, job)) @login_required @@ -149,63 +172,246 @@ def task_details(request, job_id, task_id): task = get_object_or_404(request.user.tasks.select_related('job').prefetch_related('allocations'), job__job_id=job_id, task_id=task_id) - return render(request, 'qcg/task.html', {'task': task}) - + return render(request, 'qcg/task.html', process_details(request, task.job, task)) + + +def process_details(request, job, task=None): + if not job.terminated or not job.purged: + update_job(job, request.session['proxy']) + + form_data = to_form_data(job.qcg_description) + env_formset_data = [{'name': name, 'value': value} for name, value in form_data.pop('env_variables', ())] + + form = JobDescriptionForm(initial=form_data) + env_formset = EnvFormSet(initial=env_formset_data) + template_form = JobTemplateForm(initial={'name': (task and task.note) or u'Szablon z {}'.format(job.job_id)}) + + for field in form: + field.field.widget.attrs['disabled'] = 'True' + for env_form in env_formset: + for field in env_form: + field.field.widget.attrs['disabled'] = 'True' + + return {'job': job, 'task': task, 'form': form, 'env_formset': env_formset, 'template_form': template_form} + +def generate_md_inputfile(params): + md_input = list() + # Opis pliku wyjsciowego + opis=params['note'][:80] + md_input.append(encoding.smart_str(opis, encoding='ascii', errors='ignore')) + # Dane kontrolne obliczeń + md_input.append('SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2') + ctl_data='nstep='+str(params['nstep'])+' ntwe='+str(params['ntwe']) + ctl_data+=' ntwx='+str(params['ntwx'])+' dt='+str(params['dt'])+' damax='+str(params['damax'])+'lang=0 tbf' + md_input.append('{:<79}&'.format(ctl_data)) + md_input.append('tau_bath=1.0 t_bath=300 reset_vel=10000 respa ntime_split=1 maxtime_split=512') + # Paramatry pól siłowych + if params['force_field'] == 'GAB': + # Wagi pola GAB + md_input.append('WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &') + md_input.append('WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &') + md_input.append('WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &') + md_input.append('WVDWPP=0.11371 WHPB=1.00000 &') + md_input.append('CUTOFF=7.00000 WCORR4=0.00000 WSCCOR=0.0') + else: + # Wagi pola E0LLY + md_input.append('WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &') + md_input.append('WSCLOC=0.10554 WTOR=1.84316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &') + md_input.append('WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 &') + md_input.append('WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.0 &') + md_input.append('CUTOFF=7.00000 WCORR4=0.00000') + # Plik PDB + md_input.append(params['pdb_file'].split('/')[-1]) + # Sekwencja aminokwasów + md_input.append(len(params['sequence'])) + seq_str=params['sequence'] + while seq_str: + md_input.append(seq_str[:80]) + seq_str=seq_str[80:] + md_input.append(' 0') + md_input.append(' 0') + + return md_input + + +def id_generator(size=6, chars=string.ascii_uppercase + string.digits): + return ''.join(random.choice(chars) for _ in range(size)) @login_required -def job_new(request): +def job_submit(request, template_id=None): + save_template = 'save-template' in request.POST + template = get_object_or_404(request.user.templates, id=template_id) if template_id is not None else None + + if template is not None: + form_data = to_form_data(template.description) + env_formset_data = [{'name': name, 'value': value} for name, value in form_data.pop('env_variables', ())] + else: + form_data, env_formset_data = None, None + if request.method == 'POST': - QCG.start() - - form = JobDescriptionForm(request.POST) - env_formset = EnvFormSet(request.POST) - - if form.is_valid() and env_formset.is_valid(): - print form.cleaned_data - print env_formset.cleaned_data - - desc = JobDescription(Credential(request.session['proxy'])) - - direct_map = ('arguments', 'note', 'grant', 'hosts', 'properties', 'queue', 'procs', 'wall_time', 'memory', - 'memory_per_slot', 'modules', 'native', 'notify', 'preprocess', 'postprocess', 'persistent') - - for name in direct_map: - if form.cleaned_data[name]: - setattr(desc, name, form.cleaned_data[name]) - - if form.cleaned_data['application']: - desc.set_application(*form.cleaned_data['application']) - if form.cleaned_data['nodes']: - desc.set_nodes(*form.cleaned_data['nodes']) - if form.cleaned_data['reservation']: - desc.set_reservation(form.cleaned_data['reservation']) - if form.cleaned_data['watch_output']: - desc.set_watch_output(form.cleaned_data['watch_output'], form.cleaned_data['watch_output_pattern']) - desc.env_variables += [(env['name'], env['value']) - for env in env_formset.cleaned_data if env and not env['DELETE']] - # TODO script - # TODO executable - # TODO input - # TODO stage_in - # TODO stage_out - # TODO monitoring - - for prop in direct_map + ('application', 'nodes', 'env_variables', 'reservation', 'watch_output'): - print prop, type(getattr(desc, prop)), repr(getattr(desc, prop)) - - print desc.xml_description - - print repr(form.errors) - print repr(env_formset.errors) + form = JobDescriptionForm(request.POST, initial=form_data) + env_formset = EnvFormSet(request.POST, initial=env_formset_data) + template_form = JobTemplateForm(request.POST, prefix='template', instance=template) + + if form.is_valid() and env_formset.is_valid() and (not save_template or template_form.is_valid()): + params = form.cleaned_data + params['env_variables'] = [(env['name'], env['value']) + for env in env_formset.cleaned_data if env and not env['DELETE']] + + # Generowanie pliku inputowego + md_input=generate_md_inputfile(params) + url=os.path.splitext(params['pdb_file'])[0]+'_MD_genarated.inp' + params['master_file']=url + # Upload + ftp = FTPOperation(request.session['proxy']) + ftp.put(url) + for chunk in chunks('\n'.join([str(i) for i in md_input] ), 4096): + ftp.stream.put(chunk) + ftp.stream.put(None) + ftp.wait() + + + params['persistent'] = True + # Debugging parametrów + #pprint(params) + + job_desc = to_job_desc(params, request.session['proxy']) + + if save_template: + template = template_form.save(commit=False) + + template.owner = request.user + template.description = job_desc.xml_description + template.save() + + return redirect(template) + + # wyłączenie wysyłania zadania - zakomentować poniżej + job = job_desc.submit() + + messages.success(request, + format_html(' ' + u'Zlecono zadanie {}.', job.job_id)) + + return redirect('jobs') + else: + form = JobDescriptionForm(initial=form_data) + env_formset = EnvFormSet(initial=env_formset_data) + template_form = JobTemplateForm(prefix='template', instance=template) + + errors = form.errors or (env_formset.is_bound and not env_formset.is_valid) or ( + save_template and template_form.errors) + + return render(request, 'qcg/job_submit.html', {'form': form, 'env_formset': env_formset, 'errors': errors, + 'template_form': template_form, 'template': template}) + + +@require_POST +@login_required +def job_cancel(request, job_id): + return obj_cancel(request, get_object_or_404(request.user.jobs, job_id=job_id)) + + +@require_POST +@login_required +def task_cancel(request, job_id, task_id): + return obj_cancel(request, get_object_or_404(request.user.tasks, job__job_id=job_id, task_id=task_id)) + + +def obj_cancel(request, obj): + try: + cancel(obj, request.session['proxy']) + except PyqcgException as e: + messages.error(request, format_html(' {}', + e.message)) else: - form = JobDescriptionForm() - env_formset = EnvFormSet() + messages.success(request, format_html(' ' + 'Zadanie anulowano.')) + + return redirect(obj) + + +@require_POST +@login_required +def job_clean(request, job_id): + return obj_clean(request, get_object_or_404(request.user.jobs, job_id=job_id)) + - errors = form.errors or (env_formset.is_bound and not env_formset.is_valid) +@require_POST +@login_required +def task_clean(request, job_id, task_id): + return obj_clean(request, get_object_or_404(request.user.tasks, job__job_id=job_id, task_id=task_id)) + + +def obj_clean(request, obj): + try: + clean(obj, request.session['proxy']) + except PyqcgException as e: + messages.error(request, format_html(' {}', + e.message)) + else: + messages.success(request, format_html(' ' + 'Usunięto katalog roboczy.')) - return render(request, 'qcg/job_new.html', {'form': form, 'env_formset': env_formset, 'errors': errors}) + return redirect(obj) @login_required def gridftp(request): - return render(request, 'qcg/gridftp.html') + return render(request, 'qcg/gridftp.html', + {'new_dir_form': HostPathNameForm(), 'rename_form': RenameForm(), 'archive_form': ArchiveForm()}) + + +@login_required +def gridftp_upload(request): + form = HostPathForm(request.GET) + + if not form.is_valid(): + raise SuspiciousOperation('Invalid parameters for `gridftp_upload`!') + + error = None + try: + FTPOperation(request.session['proxy']).info(make_url(form.cleaned_data, 'path')) + except FTPError as e: + error = e.message + + return render(request, 'qcg/gridftp_upload.html', + {'error': error, 'url': reverse('filex:upload') + '?' + urlencode(form.cleaned_data), + 'host': form.cleaned_data['host'], 'path': form.cleaned_data['path'], + 'sep': '/' if form.cleaned_data['path'].startswith('~') else ''}) + + +@login_required +def job_templates(request): + return render(request, 'qcg/job_templates.html', {'templates': request.user.templates.all()}) + + +@require_POST +@login_required +def template_delete(request, template_id): + template = get_object_or_404(request.user.templates, id=template_id) + template.delete() + + messages.success(request, format_html(' ' + u'Usunięto szablon {}.', template.name)) + + return redirect('job_templates') + + +@require_POST +@login_required +def job_save_template(request, job_id): + job = get_object_or_404(request.user.jobs, job_id=job_id) + + template_form = JobTemplateForm(request.POST, + instance=JobTemplate(owner=request.user, description=job.qcg_description)) + + if template_form.is_valid(): + template = template_form.save() + + return redirect(template) + + messages.error(request, format_html(' {}' + 'Nie udało się zapisać szablonu!', template_form.errors)) + + return redirect(job)