def row2str(row) -> str:
t = row2dct(row)
S = [t['formula'] + ':',
'Unit cell in Ang:',
'axis|periodic| x| y| z|' +
' length| angle']
c = 1
fmt = (' {0}| {1}|{2[0]:>11}|{2[1]:>11}|{2[2]:>11}|' +
'{3:>10}|{4:>10}')
for p, axis, L, A in zip(row.pbc, t['cell'], t['lengths'], t['angles']):
S.append(fmt.format(c, [' no', 'yes'][p], axis, L, A))
c += 1
S.append('')
if 'stress' in t:
S += ['Stress tensor (xx, yy, zz, zy, zx, yx) in eV/Ang^3:',
' {}\n'.format(t['stress'])]
if 'dipole' in t:
S.append('Dipole moment in e*Ang: ({})\n'.format(t['dipole']))
if 'constraints' in t:
S.append('Constraints: {}\n'.format(t['constraints']))
if 'data' in t:
S.append('Data: {}\n'.format(t['data']))
width0 = max(max(len(row[0]) for row in t['table']), 3)
width1 = max(max(len(row[1]) for row in t['table']), 11)
S.append('{:{}} | {:{}} | Value'
.format('Key', width0, 'Description', width1))
for key, desc, value in t['table']:
S.append('{:{}} | {:{}} | {}'
.format(key, width0, desc, width1, value))
return '\n'.join(S)
def row_to_dict(row: AtomsRow, project: Dict[str, Any]) -> Dict[str, Any]:
"""Convert row to dict for use in html template."""
dct = row2dct(row, project['key_descriptions'])
dct['formula'] = Formula(Formula(row.formula).format('abc')).format('html')
return dct