def long_chain_limit(request, upload_form):
buff = StringIO()
zfile = zipfile.ZipFile(buff, 'w', zipfile.ZIP_DEFLATED)
for f in upload_form.cleaned_data["files"]:
parser = dataparser.DataParser(f)
homolumo, gap = parser.get_graphs()
name, _ = os.path.splitext(f.name)
if len(upload_form.cleaned_data["files"]) > 1:
zfile.writestr(name + "/output.txt", parser.format_output())
zfile.writestr(name + "/homolumo.eps", homolumo.getvalue())
zfile.writestr(name + "/gap.eps", gap.getvalue())
else:
zfile.writestr("output.txt", parser.format_output())
zfile.writestr("homolumo.eps", homolumo.getvalue())
zfile.writestr("gap.eps", gap.getvalue())
if len(upload_form.cleaned_data["files"]) > 1:
name = "output"
zfile.close()
buff.flush()
ret_zip = buff.getvalue()
buff.close()
response = HttpResponse(ret_zip, content_type="application/zip")
response["Content-Disposition"] = "attachment; filename=%s.zip" % name
return response
def long_chain_limit(request, upload_form):
buff = StringIO()
zfile = zipfile.ZipFile(buff, 'w', zipfile.ZIP_DEFLATED)
for f in upload_form.cleaned_data["files"]:
parser = dataparser.DataParser(f)
homolumo, gap = parser.get_graphs()
name, _ = os.path.splitext(f.name)
if len(upload_form.cleaned_data["files"]) > 1:
zfile.writestr(name + "/output.txt", parser.format_output())
zfile.writestr(name + "/homolumo.eps", homolumo.getvalue())
zfile.writestr(name + "/gap.eps", gap.getvalue())
else:
zfile.writestr("output.txt", parser.format_output())
zfile.writestr("homolumo.eps", homolumo.getvalue())
zfile.writestr("gap.eps", gap.getvalue())
if len(upload_form.cleaned_data["files"]) > 1:
name = "output"
zfile.close()
buff.flush()
ret_zip = buff.getvalue()
buff.close()
response = HttpResponse(ret_zip, content_type="application/zip")
response["Content-Disposition"] = "attachment; filename=%s.zip" % name
return response
def draw(xvals, yvals, vert, horz):
offset = 0.25
scale = 10
mins = numpy.array([min(xvals), min(yvals)])
maxs = numpy.array([max(xvals), max(yvals)])
dimensions = maxs - mins + 2 * offset
mins = mins - offset
dimensions *= scale
WIDTH = int(dimensions[1])
HEIGHT = int(dimensions[0])
f = StringIO()
surface = cairo.SVGSurface(f, WIDTH, HEIGHT)
ctx = cairo.Context(surface)
ctx.scale(scale, scale)
ctx.rotate(math.pi / 2)
# hack to fix the translation from the rotation
ctx.translate(0, -dimensions[1] / scale)
ctx.translate(-mins[0], -mins[1])
ctx.set_line_width(0.1)
for i, (x, y) in enumerate(zip(xvals, yvals)):
if i in vert:
color = (0, 255, 0)
elif i in horz:
color = (255, 0, 0)
else:
color = (0, 0, 255)
ctx.set_source_rgb(*color)
ctx.arc(x, y, 0.25, 0, 2 * math.pi)
ctx.fill()
surface.write_to_png(f)
# THIS IS REQUIRED BECAUSE OF ISSUES WITH CAIRO.
del surface
del ctx
#############
string = "data:image/png;base64,"
string += base64.b64encode(f.getvalue())
return string
def reset_gjf(request, upload_form):
job_form = JobForm.get_form(request, "{{ name }}")
errors = []
strings = []
names = []
for f in upload_form.cleaned_data["files"]:
try:
parser = fileparser.Log(f)
name, _ = os.path.splitext(f.name)
td = False
if request.REQUEST.get("td_reset"):
name += '_TD'
td = True
strings.append(parser.format_gjf(td=td))
names.append(name)
except Exception as e:
logger.warn("There was an error when trying to reset a gjf: '%s'" % str(e))
errors.append((f.name, e))
if request.REQUEST.get("gjf_submit"):
if not job_form.is_valid(request.method):
if request.is_ajax():
upload_form_html = render_crispy_form(upload_form,
context=RequestContext(request))
job_form_html = render_crispy_form(job_form,
context=RequestContext(request))
a = {
"success": False,
"job_form_html": job_form_html,
"upload_form_html": upload_form_html,
}
return HttpResponse(json.dumps(a),
content_type="application/json")
c = {
"job_form": job_form,
"upload_form": upload_form,
}
return render(request, "chem/upload_log.html", c)
d = dict(job_form.cleaned_data)
cred = d.pop("credential")
a = cluster.interface.run_jobs(cred, names, strings, **d)
a["failed"].extend(errors)
do_html = request.REQUEST.get("html", False)
if do_html:
html = render_to_string("chem/multi_submit.html", a)
temp = {"success": True, "html": html}
return HttpResponse(json.dumps(temp),
content_type="application/json")
else:
return HttpResponse(json.dumps(a),
content_type="application/json")
buff = StringIO()
zfile = zipfile.ZipFile(buff, 'w', zipfile.ZIP_DEFLATED)
for name, string in zip(names, strings):
zfile.writestr("%s.gjf" % name, string)
if errors:
temp = ['%s - %s' % (name, error) for (name, error) in errors]
zfile.writestr("errors.txt", '\n'.join(temp))
zfile.close()
buff.flush()
ret_zip = buff.getvalue()
buff.close()
response = HttpResponse(ret_zip, content_type="application/zip")
response["Content-Disposition"] = "attachment; filename=output.zip"
return response
def reset_gjf(request, upload_form):
job_form = JobForm.get_form(request, "{{ name }}")
errors = []
strings = []
names = []
for f in upload_form.cleaned_data["files"]:
try:
parser = fileparser.Log(f)
name, _ = os.path.splitext(f.name)
td = False
if request.REQUEST.get("td_reset"):
name += '_TD'
td = True
strings.append(parser.format_gjf(td=td))
names.append(name)
except Exception as e:
logger.warn("There was an error when trying to reset a gjf: '%s'" %
str(e))
errors.append((f.name, e))
if request.REQUEST.get("gjf_submit"):
if not job_form.is_valid(request.method):
if request.is_ajax():
upload_form_html = render_crispy_form(
upload_form, context=RequestContext(request))
job_form_html = render_crispy_form(
job_form, context=RequestContext(request))
a = {
"success": False,
"job_form_html": job_form_html,
"upload_form_html": upload_form_html,
}
return HttpResponse(json.dumps(a),
content_type="application/json")
c = {
"job_form": job_form,
"upload_form": upload_form,
}
return render(request, "chem/upload_log.html", c)
d = dict(job_form.cleaned_data)
cred = d.pop("credential")
a = cluster.interface.run_jobs(cred, names, strings, **d)
a["failed"].extend(errors)
do_html = request.REQUEST.get("html", False)
if do_html:
html = render_to_string("chem/multi_submit.html", a)
temp = {"success": True, "html": html}
return HttpResponse(json.dumps(temp),
content_type="application/json")
else:
return HttpResponse(json.dumps(a), content_type="application/json")
buff = StringIO()
zfile = zipfile.ZipFile(buff, 'w', zipfile.ZIP_DEFLATED)
for name, string in zip(names, strings):
zfile.writestr("%s.gjf" % name, string)
if errors:
temp = ['%s - %s' % (name, error) for (name, error) in errors]
zfile.writestr("errors.txt", '\n'.join(temp))
zfile.close()
buff.flush()
ret_zip = buff.getvalue()
buff.close()
response = HttpResponse(ret_zip, content_type="application/zip")
response["Content-Disposition"] = "attachment; filename=output.zip"
return response
