improve generate_structure

Using ` np.linalg.qr` we can remove a lot of extraneous code, regarding the transformation of the cell and atomic positions, to LAMMPS compatible format.
We also store the transformation matrix, so it will be possible to transform back, during the parsing stage.

aiida_lammps/calculations/lammps/__init__.py

@@ -110,7 +110,7 @@ class BaseLammpsCalculation(CalcJob):
     _DEFAULT_OUTPUT_INFO_FILE_NAME = "system_info.dump"
     _DEFAULT_OUTPUT_RESTART_FILE_NAME = 'lammps.restart'
 
-    _retrieve_list = ['log.lammps']
+    _retrieve_list = []
     _retrieve_temporary_list = []
     _cmdline_params = ['-in', _INPUT_FILE_NAME]
     _stdout_name = None
@@ -123,6 +123,8 @@ def define(cls, spec):
                    help='lammps potential')
         spec.input('parameters', valid_type=Dict,
                    help='the parameters', required=False)
+        spec.input('metadata.options.cell_transform_filename',
+                   valid_type=six.string_types, default="cell_transform.npy")
         spec.input('metadata.options.output_filename',
                    valid_type=six.string_types, default=cls._DEFAULT_OUTPUT_FILE_NAME)
         spec.input('metadata.options.trajectory_name',
@@ -199,8 +201,11 @@ def prepare_for_submission(self, tempfolder):
         potential_txt = self.inputs.potential.get_potential_file()
 
         # Setup structure
-        structure_txt = generate_lammps_structure(self.inputs.structure,
-                                                  self.inputs.potential.atom_style)
+        structure_txt, struct_transform = generate_lammps_structure(
+            self.inputs.structure, self.inputs.potential.atom_style)
+
+        with open(tempfolder.get_abs_path(self.options.cell_transform_filename), 'w+b') as handle:
+            np.save(handle, struct_transform)
 
         if "parameters" in self.inputs:
             parameters = self.inputs.parameters
@@ -255,7 +260,9 @@ def prepare_for_submission(self, tempfolder):
 
         calcinfo = CalcInfo()
         calcinfo.uuid = self.uuid
-        calcinfo.retrieve_list = self._retrieve_list
+        calcinfo.retrieve_list = self._retrieve_list + [
+            self.options.output_filename,
+            self.options.cell_transform_filename]
         calcinfo.retrieve_temporary_list = self._retrieve_temporary_list
         calcinfo.codes_info = [codeinfo]
 

aiida_lammps/common/generate_structure.py

@@ -1,84 +1,35 @@
 """ creation of the structure file content
-
-The code here is largely adapted from https://github.com/andeplane/cif2cell-lammps
-ESPInterfaces.LAMMPSFile
 """
-from math import cos, sin, atan2
-import ase
+# import ase
 import numpy as np
 
 
-def get_vector(value):
-    return [float(v) for v in value]
-
-
-def get_matrix(value):
-    return [[float(v) for v in vec] for vec in value]
-
-
-def mvmult3(mat, vec):
-    """ matrix-vector multiplication """
-    w = [0., 0., 0.]
-    for i in range(3):
-        t = 0
-        for j in range(3):
-            t = t + mat[j][i] * vec[j]
-        w[i] = t
-    return w
-
-
-def cartesian_to_frac(lattice, ccoords):
-    """convert cartesian coordinate to fractional
+def transform_cell(cell):
+    """transform the cell to an orientation, compatible with LAMMPS
 
-    Parameters
-    ----------
-    lattice: list
-        3x3 array of lattice vectors
-    ccoord: list
-        Nx3 cartesian coordinates
+    LAMMPS requires the simulation cell to be in the format of a
+    lower triangular matrix (right-handed basis).
+    Therefore the cell and positions may require rotation and inversion.
+    See https://lammps.sandia.gov/doc/Howto_triclinic.html
 
-    Returns
-    -------
-    list:
-        Nx3 array of fractional coordinate
+    :param cell: (3x3) lattice
+    :returns: (new_cell, transform)
 
     """
-    det3 = np.linalg.det
-    latt_tr = np.transpose(lattice)
-    det_latt_tr = np.linalg.det(latt_tr)
-
-    fcoords = []
-    for ccoord in ccoords:
-        a = (det3([[ccoord[0], latt_tr[0][1], latt_tr[0][2]],
-                   [ccoord[1], latt_tr[1][1], latt_tr[1][2]],
-                   [ccoord[2], latt_tr[2][1], latt_tr[2][2]]])) / det_latt_tr
-        b = (det3([[latt_tr[0][0], ccoord[0], latt_tr[0][2]],
-                   [latt_tr[1][0], ccoord[1], latt_tr[1][2]],
-                   [latt_tr[2][0], ccoord[2], latt_tr[2][2]]])) / det_latt_tr
-        c = (det3([[latt_tr[0][0], latt_tr[0][1], ccoord[0]],
-                   [latt_tr[1][0], latt_tr[1][1], ccoord[1]],
-                   [latt_tr[2][0], latt_tr[2][1], ccoord[2]]])) / det_latt_tr
-
-        fcoords.append([a, b, c])
-
-    return fcoords
-
-
-def is_not_zero(value):
-    return not np.isclose(value, 0)
-
-
-def round_by(value, round_dp):
-    if round_dp is None:
-        return value
-    return round(value, round_dp)
+    cell = np.array(cell)
+    transform, upper_tri = np.linalg.qr(cell.T, mode="complete")
+    new_cell = np.transpose(upper_tri)
 
+    # LAMMPS also requires positive values on the diagonal of the,
+    # so invert cell if necessary
+    inversion = np.eye(3)
+    for i in range(3):
+        if new_cell[i][i] < 0.0:
+            inversion[i][i] = -1.0
+    new_cell = np.dot(inversion, new_cell.T).T
+    transform = np.dot(transform, inversion.T).T
 
-class AtomSite(object):
-    def __init__(self, kind_name, cartesian, fractional=None):
-        self.kind_name = kind_name
-        self.cartesian = cartesian
-        self.fractional = fractional
+    return new_cell, transform
 
 
 def generate_lammps_structure(structure,
@@ -100,98 +51,45 @@ def generate_lammps_structure(structure,
     docstring : str
         docstring to put at top of file
 
+    Returns
+    -------
+    str: content
+        the structure file content
+    numpy.array: transform
+        the transformation matrix applied to the structure cell and coordinates
+
     """
     if atom_style not in ['atomic', 'charge']:
         raise ValueError("atom_style must be in ['atomic', 'charge']")
     if charge_dict is None:
         charge_dict = {}
 
-    atom_sites = [AtomSite(site.kind_name, site.position)
-                  for site in structure.sites]
     # mapping of atom kind_name to id number
     kind_name_id_map = {}
-    for site in atom_sites:
+    for site in structure.sites:
         if site.kind_name not in kind_name_id_map:
             kind_name_id_map[site.kind_name] = len(kind_name_id_map) + 1
     # mapping of atom kind_name to mass
     kind_mass_dict = {kind.name: kind.mass for kind in structure.kinds}
 
     filestring = ""
     filestring += "# {}\n\n".format(docstring)
-    filestring += "{0} atoms\n".format(len(atom_sites))
+    filestring += "{0} atoms\n".format(len(structure.sites))
     filestring += "{0} atom types\n\n".format(len(kind_name_id_map))
 
-    lattice = get_matrix(structure.cell)
-
-    # As per https://lammps.sandia.gov/doc/Howto_triclinic.html,
-    # if the lattice does not conform to a regular parallelpiped
-    # then it must first be rotated
-
-    if is_not_zero(lattice[0][1]) or is_not_zero(lattice[0][2]) or is_not_zero(lattice[1][2]):
-        rotated_cell = True
-        for site in atom_sites:
-            site.fractional = cartesian_to_frac(lattice, [site.cartesian])[0]
-        # creating the cell from its lengths and angles,
-        # generally ensures that it is in a compatible orientation
-        atoms = ase.Atoms(cell=structure.cell_lengths + structure.cell_angles)
-        lattice = get_matrix(atoms.cell)
-    else:
-        rotated_cell = False
-
-    if is_not_zero(lattice[0][1]):
-        theta = atan2(-lattice[0][1], lattice[0][0])
-        rot_matrix = get_matrix([
-            [cos(theta), sin(theta), 0],
-            [-sin(theta), cos(theta), 0],
-            [0, 0, 1]
-        ])
-        lattice[0] = get_vector(mvmult3(rot_matrix, lattice[0]))
-        lattice[1] = get_vector(mvmult3(rot_matrix, lattice[1]))
-        lattice[2] = get_vector(mvmult3(rot_matrix, lattice[2]))
-
-    if is_not_zero(lattice[0][2]):
-        theta = atan2(-lattice[0][2], lattice[0][0])
-        rot_matrix = get_matrix([
-            [cos(theta), sin(theta), 0],
-            [0, 1, 0],
-            [-sin(theta), cos(theta), 0]
-        ])
-        lattice[0] = get_vector(mvmult3(rot_matrix, lattice[0]))
-        lattice[1] = get_vector(mvmult3(rot_matrix, lattice[1]))
-        lattice[2] = get_vector(mvmult3(rot_matrix, lattice[2]))
+    atoms = structure.get_ase()
+    cell, coord_transform = transform_cell(atoms.cell)
+    positions = np.transpose(np.dot(coord_transform, np.transpose(atoms.positions)))
 
-    if is_not_zero(lattice[1][2]):
-        theta = atan2(-lattice[1][2], lattice[1][1])
-        rot_matrix = get_matrix([
-            [1, 0, 0],
-            [0, cos(theta), sin(theta)],
-            [0, -sin(theta), cos(theta)]
-        ])
-        lattice[0] = get_vector(mvmult3(rot_matrix, lattice[0]))
-        lattice[1] = get_vector(mvmult3(rot_matrix, lattice[1]))
-        lattice[2] = get_vector(mvmult3(rot_matrix, lattice[2]))
+    if round_dp:
+        cell = np.round(cell, round_dp) + 0.
+        positions = np.round(positions, round_dp) + 0.
 
-    if is_not_zero(lattice[0][1]) or is_not_zero(lattice[0][2]) or is_not_zero(lattice[1][2]) or lattice[0][0] < 1e-9 or lattice[1][1] < 1e-9 or lattice[2][2] < 1e-9:
-        raise ValueError(
-            "Error in triclinic box: {}\n"
-            "Vectors should follow these rules: "
-            "https://lammps.sandia.gov/doc/Howto_triclinic.html".format(lattice))
-
-    a = round_by(lattice[0][0], round_dp)
-    b = round_by(lattice[1][1], round_dp)
-    c = round_by(lattice[2][2], round_dp)
-
-    filestring += "0.0 {0:20.10f} xlo xhi\n".format(a)
-    filestring += "0.0 {0:20.10f} ylo yhi\n".format(b)
-    filestring += "0.0 {0:20.10f} zlo zhi\n".format(c)
-
-    xy = round_by(lattice[1][0], round_dp)
-    xz = round_by(lattice[2][0], round_dp)
-    yz = round_by(lattice[2][1], round_dp)
-
-    if is_not_zero(xy) or is_not_zero(xz) or is_not_zero(yz):
-        filestring += "{0:20.10f} {1:20.10f} {2:20.10f} xy xz yz\n\n".format(
-            xy, xz, yz)
+    filestring += "0.0 {0:20.10f} xlo xhi\n".format(cell[0][0])
+    filestring += "0.0 {0:20.10f} ylo yhi\n".format(cell[1][1])
+    filestring += "0.0 {0:20.10f} zlo zhi\n".format(cell[2][2])
+    filestring += "{0:20.10f} {1:20.10f} {2:20.10f} xy xz yz\n\n".format(
+        cell[1][0], cell[2][0], cell[2][1])
 
     filestring += 'Masses\n\n'
     for kind_name in sorted(list(kind_name_id_map.keys())):
@@ -201,12 +99,7 @@ def generate_lammps_structure(structure,
 
     filestring += "Atoms\n\n"
 
-    for site_index, site in enumerate(atom_sites):
-        if rotated_cell:
-            pos = get_vector(mvmult3(lattice, site.fractional))
-        else:
-            pos = site.cartesian
-        pos = [round_by(v, round_dp) for v in pos]
+    for site_index, (pos, site) in enumerate(zip(positions, structure.sites)):
 
         kind_id = kind_name_id_map[site.kind_name]
 
@@ -218,75 +111,6 @@ def generate_lammps_structure(structure,
             filestring += "{0} {1} {2} {3:20.10f} {4:20.10f} {5:20.10f}\n".format(
                 site_index + 1, kind_id, charge, pos[0], pos[1], pos[2])
         else:
-            raise ValueError('atom_style')
-
-    return filestring
-
-
-def old_generate_lammps_structure(structure, atom_style):
-    """ this is the deprecated method, used before 0.3.0b3,
-    stored here for prosperity.
-
-    This method can create erroneous structures for triclinic cells
-    """
-    import numpy as np
-
-    types = [site.kind_name for site in structure.sites]
-
-    type_index_unique = np.unique(types, return_index=True)[1]
-    count_index_unique = np.diff(np.append(type_index_unique, [len(types)]))
-
-    atom_index = []
-    for i, index in enumerate(count_index_unique):
-        atom_index += [i for j in range(index)]
-
-    masses = [site.mass for site in structure.kinds]
-    positions = [site.position for site in structure.sites]
-
-    number_of_atoms = len(positions)
-
-    lammps_data_file = 'Generated using dynaphopy\n\n'
-    lammps_data_file += '{0} atoms\n\n'.format(number_of_atoms)
-    lammps_data_file += '{0} atom types\n\n'.format(len(masses))
-
-    cell = np.array(structure.cell)
-
-    a = np.linalg.norm(cell[0])
-    b = np.linalg.norm(cell[1])
-    c = np.linalg.norm(cell[2])
-
-    alpha = np.arccos(np.dot(cell[1], cell[2]) / (c * b))
-    gamma = np.arccos(np.dot(cell[1], cell[0]) / (a * b))
-    beta = np.arccos(np.dot(cell[2], cell[0]) / (a * c))
-
-    xhi = a
-    xy = b * np.cos(gamma)
-    xz = c * np.cos(beta)
-    yhi = np.sqrt(pow(b, 2) - pow(xy, 2))
-    yz = (b * c * np.cos(alpha) - xy * xz) / yhi
-    zhi = np.sqrt(pow(c, 2) - pow(xz, 2) - pow(yz, 2))
-
-    xhi = xhi + max(0, 0, xy, xz, xy + xz)
-    yhi = yhi + max(0, 0, yz)
-
-    lammps_data_file += '\n{0:20.10f} {1:20.10f} xlo xhi\n'.format(0, xhi)
-    lammps_data_file += '{0:20.10f} {1:20.10f} ylo yhi\n'.format(0, yhi)
-    lammps_data_file += '{0:20.10f} {1:20.10f} zlo zhi\n'.format(0, zhi)
-    lammps_data_file += '{0:20.10f} {1:20.10f} {2:20.10f} xy xz yz\n\n'.format(
-        xy, xz, yz)
-
-    lammps_data_file += 'Masses\n\n'
-
-    for i, mass in enumerate(masses):
-        lammps_data_file += '{0} {1:20.10f} \n'.format(i + 1, mass)
-
-    lammps_data_file += '\nAtoms\n\n'
-    for i, row in enumerate(positions):
-        if atom_style == 'charge':
-            lammps_data_file += '{0} {1} 0.0 {2:20.10f} {3:20.10f} {4:20.10f}\n'.format(
-                i + 1, atom_index[i] + 1, row[0], row[1], row[2])
-        else:
-            lammps_data_file += '{0} {1} {2:20.10f} {3:20.10f} {4:20.10f}\n'.format(
-                i + 1, atom_index[i] + 1, row[0], row[1], row[2])
+            raise ValueError('atom_style unknown: {}'.format(atom_style))
 
-    return lammps_data_file
+    return filestring, coord_transform

aiida_lammps/tests/test_generate_structure.py

@@ -11,5 +11,5 @@
 ])
 def test_generate(db_test_app, get_structure_data, structure, file_regression):
     structure = get_structure_data(structure)
-    file_regression.check(six.ensure_text(
-        generate_lammps_structure(structure, round_dp=8)))
+    text, transform = generate_lammps_structure(structure, round_dp=8)
+    file_regression.check(six.ensure_text(text))

aiida_lammps/tests/test_generate_structure/test_generate_Fe_.txt

@@ -6,6 +6,8 @@
 0.0         2.8481160000 xlo xhi
 0.0         2.8481160000 ylo yhi
 0.0         2.8481160000 zlo zhi
+        0.0000000000         0.0000000000         0.0000000000 xy xz yz
+
 Masses
 
 1        55.8450000000 

aiida_lammps/tests/test_generate_structure/test_generate_pyrite_.txt

@@ -6,6 +6,8 @@
 0.0         5.3800000000 xlo xhi
 0.0         5.3800000000 ylo yhi
 0.0         5.3800000000 zlo zhi
+        0.0000000000         0.0000000000         0.0000000000 xy xz yz
+
 Masses
 
 1        55.8450000000