def getslabs(data, directory, useInputs=False):
"""
Utility for getting and writing slab files from readData (utils.py) function
data is the df from readData function or any df with (struct, in) and (struct, out) columns
"""
if useInputs:
slabSource = data['struct']['in']
else:
slabSource = data['struct']['out']
dataDir = directory
slabs = {}
# # to generate slabs
for key, value in slabSource.iteritems():
slabs[key] = getslab(value)
for key, value in slabs.items():
gen.write_gen(dataDir + "slab{}.gen".format(key), value)
# to read slabs
for key in data.index:
slabs[key] = gen.read_gen(dataDir + "slab{}.gen".format(key))
if useInputs:
data.loc[:, ('struct', 'inslab')] = pd.Series(slabs)
else:
data.loc[:, ('struct', 'outslab')] = pd.Series(slabs)
def randomGrid(adsorbate,
slab,
h=2,
outputDir="tempout/",
numDirs=10,
runsPerDir=17,
shallow=False,
kind='gen'):
"""
Produces a collection of structures with adsorbate randomly placed on
given slab.
Writes (.gen or vasp) outputs to desired directory
Args:
adsorbate: Atoms obj of adsorbate
slab: Atoms obj of slab
h: height of adsorbate (above max slab position)
outputDir: Path (str) for desired output location.
numDirs: Number of batches. Defaults to 10.
runsPerDir: Number of sims per batch. Defaults to 17.
shallow: If all runs to be at one directory level. Defaults to False.
kind: output desired, from (gen, vasp). Defaults to gen.
Returns:
None
"""
np.random.seed(429)
for d in range(numDirs):
for run in range(runsPerDir):
s = slab.copy()
# generate random positions with dummy z required (3)
p = s.cell.cartesian_positions(np.random.random(3))
# construct and write
add_adsorbate(s, adsorbate, height=h, position=p[:2])
if kind == 'gen':
outname = "input{}-{}.gen".format(
d, run) if not shallow else "input{}.gen".format(
d * runsPerDir + run)
gen.write_gen(outputDir + outname, s)
elif kind == 'vasp':
outname = "POSCAR{}-{}".format(
d,
run) if not shallow else "POSCAR{}".format(d * runsPerDir +
run)
vasp.write_vasp(outputDir + outname, s, sort=True, vasp5=True)
else:
raise AssertionError("kind should be from (vasp, gen)")
def write(filename, images, format=None, **kwargs):
"""Write Atoms object(s) to file.
filename: str
Name of the file to write to.
images: Atoms object or list of Atoms objects
A single Atoms object or a list of Atoms objects.
format: str
Used to specify the file-format. If not given, the
file-format will be taken from suffix of the filename.
The accepted output formats:
========================= ===========
format short name
========================= ===========
ASE pickle trajectory traj
ASE bundle trajectory bundle
CUBE file cube
XYZ-file xyz
VASP POSCAR/CONTCAR file vasp
ABINIT input file abinit
Protein Data Bank pdb
CIF-file cif
XCrySDen Structure File xsf
FHI-aims geometry file aims
gOpenMol .plt file plt
Python script py
Encapsulated Postscript eps
Portable Network Graphics png
Persistance of Vision pov
VTK XML Image Data vti
VTK XML Structured Grid vts
VTK XML Unstructured Grid vtu
TURBOMOLE coord file tmol
exciting exi
AtomEye configuration cfg
WIEN2k structure file struct
CASTEP cell file cell
DftbPlus input file dftb
ETSF etsf.nc
DFTBPlus GEN format gen
CMR db/cmr-file db
CMR db/cmr-file cmr
EON reactant.con file eon
Gromacs coordinates gro
GROMOS96 (only positions) g96
X3D x3d
X3DOM HTML html
Extended XYZ file extxyz
========================= ===========
The use of additional keywords is format specific.
The ``cube`` and ``plt`` formats accept (plt requires it) a ``data``
keyword, which can be used to write a 3D array to the file along
with the nuclei coordinates.
The ``vti``, ``vts`` and ``vtu`` formats are all specifically directed
for use with MayaVi, and the latter is designated for visualization of
the atoms whereas the two others are intended for volume data. Further,
it should be noted that the ``vti`` format is intended for orthogonal
unit cells as only the grid-spacing is stored, whereas the ``vts`` format
additionally stores the coordinates of each grid point, thus making it
useful for volume date in more general unit cells.
The ``eps``, ``png``, and ``pov`` formats are all graphics formats,
and accept the additional keywords:
rotation: str (default '')
The rotation angles, e.g. '45x,70y,90z'.
show_unit_cell: int (default 0)
Can be 0, 1, 2 to either not show, show, or show all of the unit cell.
radii: array or float (default 1.0)
An array of same length as the list of atoms indicating the sphere radii.
A single float specifies a uniform scaling of the default covalent radii.
bbox: 4 floats (default None)
Set the bounding box to (xll, yll, xur, yur) (lower left, upper right).
colors: array (default None)
An array of same length as the list of atoms, indicating the rgb color
code for each atom. Default is the jmol_colors of ase/data/colors.
scale: int (default 20)
Number of pixels per Angstrom.
For the ``pov`` graphics format, ``scale`` should not be specified.
The elements of the color array can additionally be strings, or 4
and 5 vectors for named colors, rgb + filter, and rgb + filter + transmit
specification. This format accepts the additional keywords:
``run_povray``, ``display``, ``pause``, ``transparent``,
``canvas_width``, ``canvas_height``, ``camera_dist``,
``image_plane``, ``camera_type``, ``point_lights``,
``area_light``, ``background``, ``textures``, ``celllinewidth``,
``bondlinewidth``, ``bondatoms``
The ``xyz`` format accepts a comment string using the ``comment`` keyword:
comment: str (default '')
Optional comment written on the second line of the file.
"""
if format is None:
if filename == '-':
format = 'xyz'
filename = sys.stdout
elif 'POSCAR' in filename or 'CONTCAR' in filename:
format = 'vasp'
elif 'OUTCAR' in filename:
format = 'vasp_out'
elif filename.endswith('etsf.nc'):
format = 'etsf'
elif filename.lower().endswith('.con'):
format = 'eon'
elif os.path.basename(filename) == 'coord':
format = 'tmol'
else:
suffix = filename.split('.')[-1]
format = {
'cell': 'castep_cell',
}.get(suffix, suffix) # XXX this does not make sense
# Maybe like this:
## format = {'traj': 'trajectory',
## 'nc': 'netcdf',
## 'exi': 'exciting',
## 'in': 'aims',
## 'tmol': 'turbomole',
## }.get(suffix, suffix)
if format in ['json', 'db']:
from ase.db import connect
connect(filename, format).write(images)
return
if format == 'castep_cell':
from ase.io.castep import write_cell
write_cell(filename, images, **kwargs)
return
if format == 'exi':
from ase.io.exciting import write_exciting
write_exciting(filename, images)
return
if format == 'cif':
from ase.io.cif import write_cif
write_cif(filename, images)
if format == 'xyz':
from ase.io.extxyz import write_xyz
write_xyz(filename,
images,
columns=['symbols', 'positions'],
write_info=False,
**kwargs)
return
if format == 'extxyz':
from ase.io.extxyz import write_xyz
write_xyz(filename, images, **kwargs)
return
if format == 'gen':
from ase.io.gen import write_gen
write_gen(filename, images)
return
elif format == 'in':
format = 'aims'
elif format == 'tmol':
from ase.io.turbomole import write_turbomole
write_turbomole(filename, images)
return
elif format == 'dftb':
from ase.io.dftb import write_dftb
write_dftb(filename, images)
return
elif format == 'struct':
from ase.io.wien2k import write_struct
write_struct(filename, images, **kwargs)
return
elif format == 'findsym':
from ase.io.findsym import write_findsym
write_findsym(filename, images)
return
elif format == 'etsf':
from ase.io.etsf import ETSFWriter
writer = ETSFWriter(filename)
if not isinstance(images, (list, tuple)):
images = [images]
writer.write_atoms(images[0])
writer.close()
return
elif format == 'cmr':
from ase.io.cmr_io import write_db
return write_db(filename, images, **kwargs)
elif format == 'eon':
from ase.io.eon import write_reactant_con
write_reactant_con(filename, images)
return
elif format == 'gro':
from ase.io.gromacs import write_gromacs
write_gromacs(filename, images)
return
elif format == 'g96':
from ase.io.gromos import write_gromos
write_gromos(filename, images)
return
elif format == 'html':
from ase.io.x3d import write_html
write_html(filename, images)
return
format = {
'traj': 'trajectory',
'nc': 'netcdf',
'bundle': 'bundletrajectory'
}.get(format, format)
name = 'write_' + format
if format in ['vti', 'vts', 'vtu']:
format = 'vtkxml'
if format is None:
format = filetype(filename)
try:
write = getattr(__import__('ase.io.%s' % format, {}, {}, [name]), name)
except ImportError:
raise TypeError('Unknown format: "%s".' % format)
write(filename, images, **kwargs)
def write(filename, images, format=None, **kwargs):
"""Write Atoms object(s) to file.
filename: str
Name of the file to write to.
images: Atoms object or list of Atoms objects
A single Atoms object or a list of Atoms objects.
format: str
Used to specify the file-format. If not given, the
file-format will be taken from suffix of the filename.
The accepted output formats:
========================= ===========
format short name
========================= ===========
ASE pickle trajectory traj
ASE bundle trajectory bundle
CUBE file cube
XYZ-file xyz
VASP POSCAR/CONTCAR file vasp
ABINIT input file abinit
Protein Data Bank pdb
CIF-file cif
XCrySDen Structure File xsf
FHI-aims geometry file aims
gOpenMol .plt file plt
Python script py
Encapsulated Postscript eps
Portable Network Graphics png
Persistance of Vision pov
VTK XML Image Data vti
VTK XML Structured Grid vts
VTK XML Unstructured Grid vtu
TURBOMOLE coord file tmol
exciting exi
AtomEye configuration cfg
WIEN2k structure file struct
CASTEP cell file cell
DftbPlus input file dftb
ETSF etsf.nc
DFTBPlus GEN format gen
CMR db/cmr-file db
CMR db/cmr-file cmr
EON reactant.con file eon
Gromacs coordinates gro
GROMOS96 (only positions) g96
X3D x3d
X3DOM HTML html
Extended XYZ file extxyz
========================= ===========
Many formats allow on open file-like object to be passed instead
of ``filename``. In this case the format cannot be auto-decected,
so the ``format`` argument should be explicitly given.
The use of additional keywords is format specific.
The ``cube`` and ``plt`` formats accept (plt requires it) a ``data``
keyword, which can be used to write a 3D array to the file along
with the nuclei coordinates.
The ``vti``, ``vts`` and ``vtu`` formats are all specifically directed
for use with MayaVi, and the latter is designated for visualization of
the atoms whereas the two others are intended for volume data. Further,
it should be noted that the ``vti`` format is intended for orthogonal
unit cells as only the grid-spacing is stored, whereas the ``vts`` format
additionally stores the coordinates of each grid point, thus making it
useful for volume date in more general unit cells.
The ``eps``, ``png``, and ``pov`` formats are all graphics formats,
and accept the additional keywords:
rotation: str (default '')
The rotation angles, e.g. '45x,70y,90z'.
show_unit_cell: int (default 0)
Can be 0, 1, 2 to either not show, show, or show all of the unit cell.
radii: array or float (default 1.0)
An array of same length as the list of atoms indicating the sphere radii.
A single float specifies a uniform scaling of the default covalent radii.
bbox: 4 floats (default None)
Set the bounding box to (xll, yll, xur, yur) (lower left, upper right).
colors: array (default None)
An array of same length as the list of atoms, indicating the rgb color
code for each atom. Default is the jmol_colors of ase/data/colors.
scale: int (default 20)
Number of pixels per Angstrom.
For the ``pov`` graphics format, ``scale`` should not be specified.
The elements of the color array can additionally be strings, or 4
and 5 vectors for named colors, rgb + filter, and rgb + filter + transmit
specification. This format accepts the additional keywords:
``run_povray``, ``display``, ``pause``, ``transparent``,
``canvas_width``, ``canvas_height``, ``camera_dist``,
``image_plane``, ``camera_type``, ``point_lights``,
``area_light``, ``background``, ``textures``, ``celllinewidth``,
``bondlinewidth``, ``bondatoms``
The ``xyz`` format accepts a comment string using the ``comment`` keyword:
comment: str (default '')
Optional comment written on the second line of the file.
"""
if format is None:
if filename == '-':
format = 'xyz'
filename = sys.stdout
elif 'POSCAR' in filename or 'CONTCAR' in filename:
format = 'vasp'
elif 'OUTCAR' in filename:
format = 'vasp_out'
elif filename.endswith('etsf.nc'):
format = 'etsf'
elif filename.lower().endswith('.con'):
format = 'eon'
elif os.path.basename(filename) == 'coord':
format = 'tmol'
else:
suffix = filename.split('.')[-1]
format = {'cell': 'castep_cell',
}.get(suffix, suffix) # XXX this does not make sense
# Maybe like this:
## format = {'traj': 'trajectory',
## 'nc': 'netcdf',
## 'exi': 'exciting',
## 'in': 'aims',
## 'tmol': 'turbomole',
## }.get(suffix, suffix)
if format in ['json', 'db']:
from ase.db import connect
connect(filename, format).write(images)
return
if format == 'castep_cell':
from ase.io.castep import write_cell
write_cell(filename, images, **kwargs)
return
if format == 'exi':
from ase.io.exciting import write_exciting
write_exciting(filename, images)
return
if format == 'cif':
from ase.io.cif import write_cif
write_cif(filename, images)
if format == 'xyz':
from ase.io.extxyz import write_xyz
write_xyz(filename, images, columns=['symbols', 'positions'],
write_info=False, write_results=False, **kwargs)
return
if format == 'extxyz':
from ase.io.extxyz import write_xyz
write_xyz(filename, images, **kwargs)
return
if format == 'gen':
from ase.io.gen import write_gen
write_gen(filename, images)
return
elif format == 'in':
format = 'aims'
elif format == 'tmol':
from ase.io.turbomole import write_turbomole
write_turbomole(filename, images)
return
elif format == 'dftb':
from ase.io.dftb import write_dftb
write_dftb(filename, images)
return
elif format == 'struct':
from ase.io.wien2k import write_struct
write_struct(filename, images, **kwargs)
return
elif format == 'findsym':
from ase.io.findsym import write_findsym
write_findsym(filename, images)
return
elif format == 'etsf':
from ase.io.etsf import ETSFWriter
writer = ETSFWriter(filename)
if not isinstance(images, (list, tuple)):
images = [images]
writer.write_atoms(images[0])
writer.close()
return
elif format == 'cmr':
from ase.io.cmr_io import write_db
return write_db(filename, images, **kwargs)
elif format == 'eon':
from ase.io.eon import write_reactant_con
write_reactant_con(filename, images)
return
elif format == 'gro':
from ase.io.gromacs import write_gromacs
write_gromacs(filename, images)
return
elif format == 'g96':
from ase.io.gromos import write_gromos
write_gromos(filename, images)
return
elif format == 'html':
from ase.io.x3d import write_html
write_html(filename, images)
return
format = {'traj': 'trajectory',
'nc': 'netcdf',
'bundle': 'bundletrajectory'
}.get(format, format)
name = 'write_' + format
if format in ['vti', 'vts', 'vtu']:
format = 'vtkxml'
elif format == 'trj':
name = 'write_trajectory'
format = 'pickletrajectory'
elif format is None:
format = filetype(filename)
try:
write = getattr(__import__('ase.io.%s' % format, {}, {}, [name]), name)
except ImportError:
raise TypeError('Unknown format: "%s".' % format)
write(filename, images, **kwargs)
def main(
datadir = "temp/", #data files, structured as datadir/output$i-$j.gen and datadir/velos$i-$j
outputdir = "temp.new/", #files for output
hbondrange = 6, #offset from surface corresponding to Hbond range
zmincutoff = 0.1, #somewhat arbitrary value to get rid of atoms that have gone into bulk
output_geom_name = "output", #prefix for output geometry files
output_velos_name = "velos" #prefix for output velocity files
):
##############################
### Read in geometry files ###
##############################
hbondrange = int(hbondrange)
zmincutoff = float(zmincutoff)
geometries = {}
for i in os.listdir(datadir):
if output_geom_name in i:
key = re.search(r"\d+", i)
if key:
key = key.group(0)
geometries[key] = gen.read_gen(datadir + i)
##########################
### Read in velocities ###
##########################
velos = dict()
for i in os.listdir(datadir):
if output_velos_name in i:
key = re.search(r"\d+", i)
if key:
key = key.group(0)
velos[key] = pd.read_csv(datadir + i, header = None, dtype = float, sep = "\s+")
################
### trimming ###
################
trimmedgeoms = dict()
trimmedvelos = dict()
removedspecies = dict()
for key, geom in geometries.items():
removedatoms = {'Si': 0, 'N': 0, 'H': 0, 'Ar': 0, 'F':0, 'C':0}
# construct graph
adjmat = Analysis(geom).adjacency_matrix[0]
numnodes = adjmat.shape[0]
g = Graph(numnodes)
for i in range(numnodes):
for j in range(numnodes):
if adjmat[i,j]:
g.addEdge(i,j)
cc = g.connectedComponents()
#identify slab, and max height of slab
maingraph = np.array([i for i in cc if 0 in i][0])
slab = geom[[atom.index for atom in geom if atom.index in maingraph]]
gen.write_gen(outputdir + "slab{}.gen".format(key), slab)
zcutoff = np.max([atom.position[2] for atom in slab]) + hbondrange
# isolate fragments and identify which to remove
fragGraphs = [i for i in cc if 0 not in i]
fragZs = [[geom[i].position[2] for i in frag] for frag in fragGraphs]
removeFrag = [np.all(np.array(i) > zcutoff) or np.all(np.array(i) < zmincutoff)
for i in fragZs]
atomsToRemove = [i for g,r in zip(fragGraphs, removeFrag) if r for i in g]
#account for any atoms that have wrapped around through the top of the cell (lookin at you, H)
atomsToRemove += [a.index for a in geom if a.z > geom.cell[2,2]]
for idx in atomsToRemove:
removedatoms[geom[idx].symbol] += 1 #tally removed atoms by species
geomcopy = geom.copy()
del geomcopy[[atom.index for atom in geomcopy if atom.index in atomsToRemove]]
removedspecies[key] = pd.Series(removedatoms)
trimmedgeoms[key] = geomcopy
trimmedvelos[key] = velos[key][[i not in atomsToRemove for i in np.arange(len(velos[key]))]]
# collect all removed species series into a df and write as csv
pd.DataFrame(removedspecies).to_csv("removedspecies.csv")
#write
for key, geom in trimmedgeoms.items():
gen.write_gen("%sinput%s.gen" % (outputdir, key),
geom)
for key, v in trimmedvelos.items():
v.to_csv("%s%s%s.in" % (outputdir, output_velos_name, key),
sep = " ", index = False, header = False)
def main(cutoff,
datapath,
zmodelPath,
EmodelPath,
smallset,
adsorbate='mef',
npoints=20,
outputpath='input.gen'):
last = time.time()
npoints = int(npoints)
cutoff = float(cutoff)
smallset = bool(int(smallset))
adsorbate_types = {'mef': mef, 'cf4': cf4}
ads = adsorbate_types[adsorbate]
with open(zmodelPath, 'rb') as f:
zmodel = pickle.load(f)
with open(EmodelPath, 'rb') as f:
Emodel = pickle.load(f)
# read in calculated structure
if "gen" in datapath:
data = gen.read_gen(datapath)
elif "CAR" in datapath:
data = vasp.read_vasp(datapath)
print('maxz: ', max([i.position[2] for i in data]))
print('data read')
now = time.time()
print(now - last)
last = now
# obtain base slab
base = getslab(data)
# assume any adsorption influence enters via config, independent of Ar
del base[[atom.index for atom in base if atom.symbol in ['He', 'Ar']]]
base.wrap()
print('base obtained')
now = time.time()
print(now - last)
last = now
# set up gridpoints with predicted z heights
a, b, c = base.cell
a, b, c = np.linalg.norm(a), np.linalg.norm(b), np.linalg.norm(c)
apoints = np.linspace(0, a, npoints)
bpoints = np.linspace(0, b, npoints)
if smallset:
species = ['Si', 'N', 'H', 'He']
else:
species = ["Si", "N", "H", "C", "F", "Ar", "He"]
print(smallset, species)
gridpoints = []
for apoint in apoints:
for bpoint in bpoints:
newstruct = base.copy()
print(newstruct)
zhat = predictz(newstruct, apoint, bpoint, zmodel, species)
newstruct.append(Atom('He', position=(apoint, bpoint, zhat)))
gridpoints += [newstruct]
print('gridpoints done')
now = time.time()
print(now - last)
last = now
gridpoints = pd.Series(gridpoints)
gridpoints = pd.DataFrame({'geom': gridpoints})
# add SOAP representation for gridpoint structs
gridpoints = pd.concat(
[gridpoints, getSOAPs(gridpoints['geom'], species=species)], axis=1)
# create prediction matrix
X = pd.DataFrame(gridpoints['SOAP'].to_list(), index=gridpoints.index)
# predict energies, append to original df
gridpoints['predE'] = Emodel.predict(X)
# create 'visbase': struct with all He points included in one struct
charges = np.append(np.zeros(len(base)), gridpoints['predE'])
visbase = base.copy()
for geom in gridpoints['geom']:
visbase.append(Atom("He", position=geom[-1].position))
visbase.set_initial_charges(charges)
view(visbase)
print('energy prediction done')
now = time.time()
print(now - last)
last = now
# assess gridpoints and place adsorbates
gridpoints = gridpoints.sort_values(by='predE')
gridpoints['xpos'] = [geom[-1].position[0] for geom in gridpoints['geom']]
gridpoints['ypos'] = [geom[-1].position[1] for geom in gridpoints['geom']]
gridpoints['zpos'] = [geom[-1].position[2] for geom in gridpoints['geom']]
adsorbatePoints = []
a = visbase.cell[0]
b = visbase.cell[1]
for _, row in gridpoints.iterrows():
isclose = False
point1 = np.array([row['xpos'], row['ypos']])
for x, y, z in adsorbatePoints:
for dispx in [-a, a * 0, a]:
for dispy in [-b, b * 0, b]:
point2 = np.array([x, y])
point2 = point2 + dispx[:2] + dispy[:2]
if np.linalg.norm(point1 - point2) < cutoff:
isclose = True
if not isclose:
adsorbatePoints.append(np.append(point1, row['zpos']))
print('placement done')
now = time.time()
print(now - last)
last = now
adsvisbase = base.copy()
maxz = np.max([atom.position[2] for atom in adsvisbase])
for point in adsorbatePoints:
print(point[2])
add_adsorbate(adsvisbase,
ads,
height=point[2] - maxz + 1,
position=(point[0], point[1]))
gen.write_gen(outputpath, adsvisbase)
view([data, base, adsvisbase])
def write_dftb(fileobj, images):
"""Write structure in GEN format (refer to DFTB+ manual).
Multiple snapshots are not allowed. """
from ase.io.gen import write_gen
write_gen(fileobj, images)
def randomGridMultiple(n,
adsorbate,
slab,
h=2,
outputDir="tempout/",
numDirs=10,
runsPerDir=17,
shallow=False,
kind='gen',
minDist=1):
"""
Produces a collection of structures (of size ``numDirs`` * ``runsperDir``;
each has n adsorbates randomly placed on given slab.
Writes (.gen or vasp) outputs to desired directory
Args:
n: number of adsorbates per slab
adsorbate: Atoms obj of adsorbate
slab: Atoms obj of slab
h: height of adsorbate (above max slab position)
outputDir: Path (str) for desired output location.
numDirs: Number of batches. Defaults to 10.
runsPerDir: Number of sims per batch. Defaults to 17.
shallow: If all runs to be at one directory level. Defaults to False.
kind: output desired, from (gen, vasp). Defaults to gen.
minDist: minimum distance between placed adsorbates (in Å)
Returns:
None
"""
np.random.seed(429)
for d in range(numDirs):
for run in range(runsPerDir):
s = slab.copy()
positions = []
while len(positions) < n:
# generate random positions with dummy z required (3)
pnew = s.cell.cartesian_positions(np.random.random(3))
if positions:
dists = np.array([
np.sqrt((pnew[0] - p[0])**2 + (pnew[1] - p[1])**2)
for p in positions
])
if np.any(dists < minDist):
continue
positions += [pnew]
# construct and write
for p in positions:
add_adsorbate(s, adsorbate, height=h, position=p[:2])
if kind == 'gen':
outname = "input{}-{}.gen".format(
d, run) if not shallow else "input{}.gen".format(
d * runsPerDir + run)
gen.write_gen(outputDir + outname, s)
elif kind == 'vasp':
outname = "POSCAR{}-{}".format(
d,
run) if not shallow else "POSCAR{}".format(d * runsPerDir +
run)
vasp.write_vasp(outputDir + outname, s, sort=True, vasp5=True)
else:
raise AssertionError("kind should be from (vasp, gen)")
def main(
numsofar, #use the run number you're seeding for
batch, #current batch number
velo, # velocity of incident Ar in Å/ps
datadir="temp/", #data files, structured as datadir/output$i-$j.gen and datadir/velos$i-$j
outputdir="temp.new/", #files for output
hbondrange=6,
zmincutoff=0.1, #somewhat arbitrary value to get rid of atoms that have gone into bulk
numperbatch=17,
numbatches=10):
numsofar = int(numsofar)
batch = int(batch)
velo = float(velo)
hbondrange = int(hbondrange)
zmincutoff = float(zmincutoff)
numperbatch = int(numperbatch)
numbatches = int(numbatches)
##############################
### Read in geometry files ###
##############################
geometries = {}
for i in os.listdir(datadir):
if "output" in i:
key = re.search(r"\d+", i)
if key:
key = key.group(0)
geometries[key] = gen.read_gen(datadir + i)
##########################
### Read in velocities ###
##########################
velos = dict()
for i in os.listdir(datadir):
if "velos" in i:
key = re.search(r"\d+", i)
if key:
key = key.group(0)
velos[key] = pd.read_csv(datadir + i,
header=None,
dtype=float,
sep="\s+")
# to account for seed behavior from first numssofar sets of runs
# numssofar can also be interpreted as = current run seeding for
np.random.seed(429)
for b in range(batch + numsofar * numbatches):
for i in range(numperbatch):
x_rand, y_rand, z_rand = np.append(np.random.random(size=2), 0)
################
### trimming ###
################
trimmedgeoms = dict()
trimmedvelos = dict()
removedspecies = dict()
for key, geom in geometries.items():
removedatoms = {'Si': 0, 'N': 0, 'H': 0, 'Ar': 0, 'F': 0, 'C': 0}
# construct graph
adjmat = Analysis(geom).adjacency_matrix[0]
numnodes = adjmat.shape[0]
g = Graph(numnodes)
for i in range(numnodes):
for j in range(numnodes):
if adjmat[i, j]:
g.addEdge(i, j)
cc = g.connectedComponents()
#identify slab, and max height of slab
maingraph = np.array([i for i in cc if 0 in i][0])
slab = geom[[atom.index for atom in geom if atom.index in maingraph]]
gen.write_gen(outputdir + "slab{}.gen".format(key), slab)
zcutoff = np.max([atom.position[2] for atom in slab]) + hbondrange
# isolate fragments and identify which to remove
fragGraphs = [i for i in cc if 0 not in i]
fragZs = [[geom[i].position[2] for i in frag] for frag in fragGraphs]
removeFrag = [
np.all(np.array(i) > zcutoff) or np.all(np.array(i) < zmincutoff)
for i in fragZs
]
atomsToRemove = [
i for g, r in zip(fragGraphs, removeFrag) if r for i in g
]
#account for any atoms that have wrapped around through the top of the cell (lookin at you, H)
atomsToRemove += [a.index for a in geom if a.z > geom.cell[2, 2]]
for idx in atomsToRemove:
removedatoms[
geom[idx].symbol] += 1 #tally removed atoms by species
geomcopy = geom.copy()
del geomcopy[[
atom.index for atom in geomcopy if atom.index in atomsToRemove
]]
x_rand, y_rand, z_rand = geomcopy.cell.cartesian_positions(
np.append(np.random.random(size=2), 0))
add_adsorbate(geomcopy,
adsorbate='Ar',
height=7,
position=(x_rand, y_rand))
removedspecies[key] = pd.Series(removedatoms)
trimmedgeoms[key] = geomcopy
trimmedvelos[key] = velos[key][[
i not in atomsToRemove for i in np.arange(len(velos[key]))
]]
trimmedvelos[key] = trimmedvelos[key].append(pd.Series([0, 0, -velo]),
ignore_index=True)
# collect all removed species series into a df and write as csv
pd.DataFrame(removedspecies).to_csv("removedspecies.csv")
#write
for key, geom in trimmedgeoms.items():
gen.write_gen("%sinput%s.gen" % (outputdir, key), geom)
for key, v in trimmedvelos.items():
v.to_csv("%svelos%s.in" % (outputdir, key),
sep=" ",
index=False,
header=False)