nomad_utils files

common/python/nomad_utils/calc_fix.py

+import ase.calculators.calculator
+
+if 'potential_energy' not in calculator.all_properties:
+    calculator.all_properties += ['potential_energy', 'kinetic_energy']

common/python/nomad_utils/nomad_get.py

+from __future__ import print_function
+import json
+
+
+class CLICommand:
+    short_description = 'Get calculations from NOMAD and write to JSON files.'
+
+    @staticmethod
+    def add_arguments(p):
+        p.add_argument('uri', nargs='+', metavar='nmd://<hash>',
+                       +                       help='URIs to get')
+
+    @staticmethod
+    def run(args):
+        from ase.nomad import download
+        for uri in args.uri:
+            calculation = download(uri)
+            identifier = calculation.hash.replace('/', '.')
+            fname = 'nmd.{}.nomad.json'.format(identifier)
+            with open(fname, 'w') as fd:
+                json.dump(calculation, fd)
+            print(uri)

common/python/nomad_utils/nomad_json.py

+import json
+from nomad_utils.nomad_fetch import dict2images
+from ase.utils import basestring
+
+def read_nomad_json(fd, index=':', only_atoms=False):
+    # wth, we should not be passing index like this!
+    from ase.io.formats import string2index
+    if isinstance(index, basestring):
+        index = string2index(index)
+    d = json.load(fd)
+    images = dict2images(d, only_atoms=only_atoms)
+    return list(images)[index]

common/python/nomad_utils/nomad_ziptxt.py

+import ase
+from ase.utils import basestring
+
+def read_nomad_ziptxt(fd, index=':', only_atoms=False, skip_errors=False):
+    images = []
+    from ase.io.formats import string2index
+    if isinstance(index, basestring):
+        index = string2index(index)
+    for bline in fd:
+        line = bline.decode("utf-8")
+        if line.startswith('#'):
+            pass
+        else:
+            nmduri = line.split('/section_run')
+            print('Requesting NOMAD archive at ' + nmduri[0])
+            entry = nomad_utils.nomad_fetch.download(nmduri[0], only_atoms=only_atoms, skip_errors=skip_errors)
+            nmd_entry_images = entry.toatoms()
+            nmd_images = list(nmd_entry_images)
+            if len(nmd_images)>0:
+                print('Adding ' + str(len(nmd_images)) + ' structure(s) with ' + ','.join(
+                    list(set([str(ni.get_chemical_formula('reduce')) for ni in nmd_images]))))
+            else:
+                print('No structures retrieved from this NOMAD archive!')
+            images.extend(nmd_images)
+    return list(images)[index]

common/python/nomad_utils/singlepoint.py

+import numpy as np
+from ase.calculators.calculator import Calculator, all_properties
+if 'potential_energy' not in all_properties:
+    all_properties += ['potential_energy', 'kinetic_energy']
+from ase.calculators.calculator import PropertyNotImplementedError
+
+
+class SinglePointCalculator(Calculator):
+    """Special calculator for a single configuration.
+
+    Used to remember the energy, force and stress for a given
+    configuration.  If the positions, atomic numbers, unit cell, or
+    boundary conditions are changed, then asking for
+    energy/forces/stress will raise an exception."""
+
+    name = 'unknown'
+
+    def __init__(self, atoms=None, **results):
+        """Save energy, forces, stress, ... for the current configuration."""
+        Calculator.__init__(self)
+        self.results = {}
+        for property, value in results.items():
+            if property.startswith('nomad_'):
+                pass
+            else:
+                assert property in all_properties
+            if value is None:
+                continue
+            if(property in ['energy', 'magmom', 'free_energy'] or
+               property.startswith('nomad_')):
+                self.results[property] = value
+            else:
+                self.results[property] = np.array(value, float)
+        if atoms:
+            self.atoms = atoms.copy()
+
+    def __str__(self):
+        tokens = []
+        for key, val in sorted(self.results.items()):
+            if np.isscalar(val):
+                txt = '{}={}'.format(key, val)
+            else:
+                txt = '{}=...'.format(key)
+            tokens.append(txt)
+        return '{}({})'.format(self.__class__.__name__, ', '.join(tokens))
+
+    def get_property(self, name, atoms=None, allow_calculation=True):
+        if name not in self.results or self.check_state(atoms):
+            if allow_calculation:
+                raise PropertyNotImplementedError(
+                    'The property "{0}" is not available.'.format(name))
+            return None
+
+        result = self.results[name]
+        if isinstance(result, np.ndarray):
+            result = result.copy()
+        return result
+
+
+class SinglePointKPoint:
+    def __init__(self, weight, s, k, eps_n=[], f_n=[]):
+        self.weight = weight
+        self.s = s  # spin index
+        self.k = k  # k-point index
+        self.eps_n = eps_n
+        self.f_n = f_n
+
+
+class SinglePointDFTCalculator(SinglePointCalculator):
+    def __init__(self, atoms,
+                 efermi=None, bzkpts=None, ibzkpts=None, bz2ibz=None,
+                 **results):
+        self.bz_kpts = bzkpts
+        self.ibz_kpts = ibzkpts
+        self.bz2ibz = bz2ibz
+        self.eFermi = efermi
+
+        SinglePointCalculator.__init__(self, atoms, **results)
+        self.kpts = None
+
+    def get_fermi_level(self):
+        """Return the Fermi-level(s)."""
+        return self.eFermi
+
+    def get_bz_to_ibz_map(self):
+        return self.bz2ibz
+
+    def get_bz_k_points(self):
+        """Return the k-points."""
+        return self.bz_kpts
+
+    def get_number_of_spins(self):
+        """Return the number of spins in the calculation.
+
+        Spin-paired calculations: 1, spin-polarized calculation: 2."""
+        if self.kpts is not None:
+            nspin = set()
+            for kpt in self.kpts:
+                nspin.add(kpt.s)
+            return len(nspin)
+        return None
+
+    def get_spin_polarized(self):
+        """Is it a spin-polarized calculation?"""
+        nos = self.get_number_of_spins()
+        if nos is not None:
+            return nos == 2
+        return None
+
+    def get_ibz_k_points(self):
+        """Return k-points in the irreducible part of the Brillouin zone."""
+        return self.ibz_kpts
+
+    def get_kpt(self, kpt=0, spin=0):
+        if self.kpts is not None:
+            counter = 0
+            for kpoint in self.kpts:
+                if kpoint.s == spin:
+                    if kpt == counter:
+                        return kpoint
+                    counter += 1
+        return None
+
+    def get_occupation_numbers(self, kpt=0, spin=0):
+        """Return occupation number array."""
+        kpoint = self.get_kpt(kpt, spin)
+        if kpoint is not None:
+            return kpoint.f_n
+        return None
+
+    def get_eigenvalues(self, kpt=0, spin=0):
+        """Return eigenvalue array."""
+        kpoint = self.get_kpt(kpt, spin)
+        if kpoint is not None:
+            return kpoint.eps_n
+        return None
+
+    def get_homo_lumo(self):
+        """Return HOMO and LUMO energies."""
+        if self.kpts is None:
+            raise RuntimeError('No kpts')
+        eHs = []
+        eLs = []
+        for kpt in self.kpts:
+            eH, eL = self.get_homo_lumo_by_spin(kpt.s)
+            eHs.append(eH)
+            eLs.append(eL)
+        return np.array(eHs).max(), np.array(eLs).min()
+
+    def get_homo_lumo_by_spin(self, spin=0):
+        """Return HOMO and LUMO energies for a given spin."""
+        if self.kpts is None:
+            raise RuntimeError('No kpts')
+        for kpt in self.kpts:
+            if kpt.s == spin:
+                break
+        else:
+            raise RuntimeError('No k-point with spin {0}'.format(spin))
+        if self.eFermi is None:
+            raise RuntimeError('Fermi level is not available')
+        eH = -1.e32
+        eL = 1.e32
+        for kpt in self.kpts:
+            if kpt.s == spin:
+                for e in kpt.eps_n:
+                    if e <= self.eFermi:
+                        eH = max(eH, e)
+                    else:
+                        eL = min(eL, e)
+        return eH, eL