def __init__(self, *args, **kwargs):
# Compute selected and unselected values
options = kwargs.get('options', {})
if isinstance(options, list):
options = named_objs([(opt, opt) for opt in options])
self._reverse_lookup = {v: k for k, v in options.items()}
selected = [self._reverse_lookup[v] for v in kwargs.get('value', [])]
unselected = [k for k in options if k not in selected]
# Define whitelist and blacklist
self._lists = {
False: SelectMultiple(options=unselected),
True: SelectMultiple(options=selected)
}
self._lists[False].observe(self._update_selection, 'value')
self._lists[True].observe(self._update_selection, 'value')
# Define buttons
button_layout = Layout(width='50px')
self._buttons = {
False: Button(description='<<', layout=button_layout),
True: Button(description='>>', layout=button_layout)
}
self._buttons[False].on_click(self._apply_selection)
self._buttons[True].on_click(self._apply_selection)
# Define search
self._search = {
False: Text(placeholder='Filter available options'),
True: Text(placeholder='Filter selected options')
}
self._search[False].observe(self._filter_options, 'value')
self._search[True].observe(self._filter_options, 'value')
# Define Layout
no_margin = Layout(margin='0')
row_layout = Layout(margin='0',
display='flex',
justify_content='space-between')
search_row = HBox([self._search[False], self._search[True]])
search_row.layout = row_layout
button_box = VBox([self._buttons[True], self._buttons[False]],
layout=Layout(margin='auto 0'))
tab_row = HBox([self._lists[False], button_box, self._lists[True]])
tab_row.layout = row_layout
self._composite = VBox([search_row, tab_row], layout=no_margin)
self.observe(self._update_options, 'options')
self.observe(self._update_value, 'value')
self._selected = {False: [], True: []}
self._query = {False: '', True: ''}
super(CrossSelect, self).__init__(*args, **dict(kwargs,
options=options))
def show_movies(name=''):
modes = ['oblique', 'X', 'Y', 'Z']
# define layout
hbox_layout = Layout()
hbox_layout.width = '100%'
#hbox_layout.justify_content = 'space-around'
# Use this margin to eliminate space between the image and the box
image_margin = '0 0 0 0'
# Set size of captions in figures below
caption_size = 'h4'
# open GIF files
boxes = []
for mode in modes:
ib = open_image(filename=f'{name}{mode}.gif')
ib.layout.object_fit = 'contain'
ib.layout.margin = image_margin
boxes.append(make_box_for_grid(ib, title=mode))
# generate widgets
vb = HBox()
vb.layout.align_items = 'center'
hb = HBox()
hb.layout = hbox_layout
hb.children = boxes
vb.children = [hb]
return vb
PARADIM_UI['s1']['l1'] = VBox([
PARADIM_UI['s1']['ecutwfc'].w,
PARADIM_UI['s1']['kpoints'].w,
PARADIM_UI['s1']['button'].w,
PARADIM_UI['s1']['job_id'].w,
PARADIM_UI['s1']['status'].w,
])
PARADIM_UI['s1']['l2'] = VBox([
PARADIM_UI['s1']['input'].w,
PARADIM_UI['s1']['commands'].w,
])
PARADIM_UI['s1']['bs'] = HBox([PARADIM_UI['s1']['l1'], PARADIM_UI['s1']['l2']])
PARADIM_UI['s1']['bs'].w = Box([PARADIM_UI['s1']['bs']])
PARADIM_UI['s1']['l2'].layout = Layout(width='100%', border='1px')
PARADIM_UI['s1']['bs'].layout = Layout(width='100%', border='1px')
s1_tab0 = ui.Form([PARADIM_UI['s1']['bs']], name='Crystal Inputs')
s1_tab1 = ui.Form([PARADIM_UI['s1']['stdin']], name='stdin')
s1_tab2 = ui.Form([PARADIM_UI['s1']['stdout']], name='stdout')
s1_tab3 = ui.Form([PARADIM_UI['s1']['stderr']], name='stderr')
def UpdateStep1(event):
global PARADIM_UI, PARADIM
change = {
'k_points': PARADIM_UI['s1']['kpoints'].value,
'prefix': 'gaas',
'calculation': 'scf',
'crystal': 'crystal',
'system_params': 'ecutwfc = ' + PARADIM_UI['s1']['ecutwfc'].value + ","
SCGI_UI['s1']['button_status'].layout = Layout(width='99%')
SCGI_UI['s1']['l1'] = VBox([
SCGI_UI['s1']['ecutwfc'],
SCGI_UI['s1']['kpoints'],
SCGI_UI['s1']['button'],
SCGI_UI['s1']['job_id'],
SCGI_UI['s1']['status'],
])
SCGI_UI['s1']['l2'] = VBox([
SCGI_UI['s1']['input'],
SCGI_UI['s1']['commands'],
])
SCGI_UI['s1']['bs'] = HBox([SCGI_UI['s1']['l1'], SCGI_UI['s1']['l2']])
SCGI_UI['s1']['l2'].layout = Layout(width='100%', border='1px')
SCGI_UI['s1']['bs'].layout = Layout(width='100%', border='1px')
s1_tab0 = ui.Form([SCGI_UI['s1']['bs']], name='Crystal Inputs')
s1_tab1 = ui.Form([SCGI_UI['s1']['stdin']], name='stdin')
s1_tab2 = ui.Form([SCGI_UI['s1']['stdout']], name='stdout')
s1_tab3 = ui.Form([SCGI_UI['s1']['stderr']], name='stderr')
def UpdateStep1(event):
global SCGI_UI, SCGI
change = {
'k_points': SCGI_UI['s1']['kpoints'].value,
'prefix': 'gaas',
'calculation': 'scf',
'crystal': 'crystal',
'system_params': 'ecutwfc = ' + SCGI_UI['s1']['ecutwfc'].value + ","
PARADIM_UI['s2']['La4Ni3O10'],
PARADIM_UI['s2']['La2NiO4'],
],
name="Total Energies"),
],
layout=Layout(width='100%', padding="2px")),
VBox([
PARADIM_UI['s2']['DE_LaNiO3'], PARADIM_UI['s2']['DE_La3Ni2O7'],
PARADIM_UI['s2']['DE_La4Ni3O10'], PARADIM_UI['s2']['DE_La2NiO4'],
PARADIM_UI['s2']['DE_NiO'], PARADIM_UI['s2']['button'].w
],
layout=Layout(width='100%', padding="2px"))
],
layout=Layout(width='100%', border='1px'))
PARADIM_UI['s2']['l1'].layout = Layout(width='100%', border='1px')
PARADIM_UI['s2']['display'] = PARADIM_UI['s2']['l1']
##################################################
# Third
##################################################
PARADIM_UI['s3'] = {}
PARADIM_UI['s3']['button'] = Button(description='Calculate Ellingham Diagram')
PARADIM_UI['s3']['button'].layout = Layout(width='99%')
PARADIM_UI['s3']['button'].w = Box([PARADIM_UI['s3']['button']])
PARADIM_UI['s3']['action'] = Myaction()
PARADIM_UI['s3']['button'].on_click(
lambda e: PARADIM_UI['s3']['action'].click(e))
PXTAL_UI["chiriality"],
PXTAL_UI["defect"],
])
PXTAL_UI["a2"] = VBox([PXTAL_UI["lmpdata_file"]])
PXTAL_UI["a"] = Accordion(children=[PXTAL_UI["a1"], PXTAL_UI["a2"]])
PXTAL_UI["a"].set_title(0, "Structure")
PXTAL_UI["a"].set_title(1, "Output")
PXTAL_UI["l1"] = VBox(
[PXTAL_UI["a"], PXTAL_UI["button"], PXTAL_UI["sim_progress"]])
PXTAL_UI["l2"] = Tab(children=[])
PXTAL_UI["bs"] = HBox([PXTAL_UI["l1"], PXTAL_UI["l2"]])
PXTAL_UI["l1"].layout = Layout(width="500px", border="1px")
PXTAL_UI["l2"].layout = Layout(width="100%", border="1px")
PXTAL_UI["bs"].layout = Layout(width="100%", border="1px")
PXTAL_UI["display"] = ui.Form([PXTAL_UI["bs"]],
name="PolymerXtal - Polymer Helix Chain Builder")
def fig_Structure(execution):
pdbFile = execution.read("PDBview", raw=True)
return imolecule.draw(pdbFile[7:])
# helix_name = execution.db.read('Helix Name')
# return imolecule.draw(execution.outdir + "/" + helix_name + ".pdb") #, camera_type="orthographic")
def fig_PDB(execution):
pdbFile = execution.read("PDB", raw=True)
out_data = ""
