def row(project, uid):
db = databases[project]
if not hasattr(db, 'meta'):
db.meta = ase.db.web.process_metadata(db)
prefix = '{}/{}-{}-'.format(tmpdir, project, uid)
key = db.meta.get('unique_key', 'id')
try:
uid = int(uid)
except ValueError:
pass
row = db.get(**{key: uid})
s = Summary(row, db.meta, SUBSCRIPT, prefix)
atoms = Atoms(cell=row.cell, pbc=row.pbc)
n1, n2, n3 = kptdensity2monkhorstpack(atoms, kptdensity=1.8, even=False)
return render_template('summary.html',
project=project,
s=s,
uid=uid,
n1=n1,
n2=n2,
n3=n3,
home=home,
back=True,
ase_db_footer=ase_db_footer,
md=db.meta,
open_ase_gui=open_ase_gui)
def get_bulk(name, proto, id=None, method="gpaw"):
# Get bulk properties
if id is None:
res = list(db.select(formula=name, prototype=proto))
if len(res) == 0:
return None
r = res[0]
else:
r = db.get(id)
try:
if method.lower() == "gpaw":
L = r.bulk_L
eps_para = (r.bulk_eps_x + r.bulk_eps_y) / 2
eps_perp = r.bulk_eps_z
e = r.gap_hse
# VASP version below:
elif method.lower() == "vasp":
L = r.bulk_L_vasp
eps_para = (r.bulk_eps_x_vasp + r.bulk_eps_y_vasp) / 2
eps_perp = r.bulk_eps_z_vasp
if r.bulk_gap < 0:
e = r.gap_hse
else:
e = r.bulk_gap
else:
return None
if eps_para < 0 or eps_perp < 0:
return None
except Exception:
return None
return L, eps_para, eps_perp, e
def open_row(id):
con_id = int(request.args["x"])
opened = connections[con_id].opened
if id in opened:
opened.remove(id)
return ""
opened.add(id)
return render_template("more.html", dct=db.get(id), id=id, cid=con_id)
def open_row(id):
con_id = int(request.args['x'])
opened = connections[con_id].opened
if id in opened:
opened.remove(id)
return ''
opened.add(id)
return render_template('more.html', dct=db.get(id), id=id, cid=con_id)
def db_read_row(dbname, id):
#-#
import ase.db
db = ase.db.connect(dbname)
# Read all information for one row in the database
row = db.get(id=id)
# Create Atoms object and glu the data from the row for convenience
structure = row.toatoms()
structure.row = row
return structure
def main(argv):
relax_atoms = (argv[1] == "atoms")
runID = int(argv[0])
print("Running job: %d" % (runID))
db_name = db_name_atoms
#db_name = "/home/ntnu/davidkl/Documents/GPAWTutorials/ceTest.db"
db = ase.db.connect(db_name)
new_run = not db.get(id=runID).key_value_pairs["started"]
# Update the databse
db.update(runID, started=True, converged=False)
atoms = db.get_atoms(id=runID)
calc = EAM(potential="/home/davidkl/Documents/EAM/mg-al-set.eam.alloy")
atoms.set_calculator(calc)
init_energy = atoms.get_potential_energy()
logfile = "CE_eam/ceEAM%d.log" % (runID)
traj = "CE_eam/ceEAM%d.traj" % (runID)
trajObj = Trajectory(traj, 'w', atoms)
if (relax_atoms):
relaxer = BFGS(atoms, logfile=logfile)
relaxer.attach(trajObj)
relaxer.run(fmax=0.025)
energy = atoms.get_potential_energy()
else:
res = minimize(target_function, x0=4.05, args=(atoms, ))
a = res["x"]
atoms = set_cell_parameter(atoms, a)
energy = atoms.get_potential_energy()
print("Final energy: {}, final a_la: {}".format(energy, a))
row = db.get(id=runID)
del db[runID]
kvp = row.key_value_pairs
kvp["init_energy"] = init_energy
runID = db.write(atoms, key_value_pairs=kvp)
db.update(runID, converged=True)
print("Energy: %.2E eV/atom" % (energy / len(atoms)))
print("Initial energy: %.2E eV/atom" % (init_energy / len(atoms)))
def main(runID):
db = ase.db.connect(db_name())
atoms = db.get_atoms(id=runID)
row = db.get(id=runID)
n_kpt = row.n_kpt
cutoff = row.cutoff
calc = gp.GPAW(mode=gp.PW(cutoff),
xc="PBE",
kpts=(n_kpt, n_kpt, n_kpt),
nbands="120%")
atoms.set_calculator(calc)
energy = atoms.get_potential_energy()
db.update(runID, trial_energy=energy)
def test_db(name):
print(name)
db = ase.db.connect(name, append=False)
db.write(Atoms(), x=1, data={'a': 1})
db.update(1, y=2, data={'b': 2})
db.update(1, delete_keys=['x'])
row = db.get(1)
print(row.y, row.data)
assert 'x' not in row
db.update(1, atoms=Atoms('H'))
row = db.get(1)
print(row.y, row.data, row.numbers)
assert (row.numbers == [1]).all()
assert sorted(row.data) == ['a', 'b']
db.write(Atoms(), id=1)
row = db.get(1)
assert len(row.data) == 0
assert len(row.key_value_pairs) == 0
assert len(row.numbers) == 0
# N = 100
N = 5
for i in range(N):
db.write(Atoms('H10'), i=i, data={'c': 3})
t0 = time()
for id in range(2, 2 + N):
db.update(id, z=3)
print(time() - t0)
# This should be faster for large N:
t0 = time()
with db:
for id in range(2, 2 + N):
db.update(id, z=3)
print(time() - t0)
def db_read_row(dbname, id):
"""Reads a specific row in a ASE database.
Keyword arguments:
dbname -- database name.
id -- id number of the row to read.
"""
import ase.db
db = ase.db.connect(dbname)
# Read all information for one row in the database
row = db.get(id=id)
structure = row.toatoms()
structure.row = row
return structure
def summary(id):
db = database()
if db is None:
return ''
if not hasattr(db, 'meta'):
db.meta = ase.db.web.process_metadata(db)
prfx = prefix() + str(id) + '-'
row = db.get(id)
s = Summary(row, db.meta, SUBSCRIPT, prfx, tmpdir)
atoms = Atoms(cell=row.cell, pbc=row.pbc)
n1, n2, n3 = kptdensity2monkhorstpack(atoms, kptdensity=1.8, even=False)
return render_template('summary.html',
project=request.args.get('project', 'default'),
projects=projects,
s=s,
n1=n1,
n2=n2,
n3=n3,
home=home,
md=db.meta,
open_ase_gui=open_ase_gui)
def summary(id):
db = database()
if not hasattr(db, 'meta'):
db.meta = ase.db.web.process_metadata(db)
prfx = prefix() + str(id) + '-'
row = db.get(id)
s = Summary(row, db.meta, SUBSCRIPT, prfx, tmpdir)
atoms = Atoms(cell=row.cell, pbc=row.pbc)
n1, n2, n3 = kptdensity2monkhorstpack(atoms,
kptdensity=1.8,
even=False)
return render_template('summary.html',
project=request.args.get('project', 'default'),
projects=projects,
s=s,
n1=n1,
n2=n2,
n3=n3,
home=home,
md=db.meta,
open_ase_gui=open_ase_gui)
def choose_adsorbate(adsorbate_database):
'''
Chooses a bulks from our database at random as long as the bulk contains
all the specified elements.
Args:
adsorbate_database A string pointing to the ASE *.db object that contains
the adsorbates you want to consider.
Returns:
atoms `ase.Atoms` object of the adsorbate
simles SMILES-formatted representation of the adsorbate
bond_indices list of integers indicating the indices of the atoms in
the adsorbate that are meant to be bonded to the surface
'''
db = ase.db.connect(adsorbate_database)
ads_idx = random.choice(list(range(db.count())))
row = db.get(ads_idx + 1) # ase.db's don't 0-index
atoms = row.toatoms()
data = row.data
smiles = data['SMILE']
bond_indices = data['bond_idx']
return atoms, smiles, bond_indices
# thick.append(get_thick(mol))
alpha_x = numpy.array(alpha_x)
alpha_z = numpy.array(alpha_z)
eps_x_3D = numpy.array(eps_x_3D)
eps_z_3D = numpy.array(eps_z_3D)
Eg_HSE = numpy.array(Eg_HSE)
# thick = numpy.array(thick)
eps_x_gpaw = []
eps_z_gpaw = []
alpha_z_gpaw = []
Eg_gpaw = []
L_gpaw = []
for db_id in range(1, db.count() + 1): # db index starts with 1
mol = db.get(db_id)
# if any(hasattr(mol, key) is False for key in ["alphax", "alphay", "alphaz",
# "bulk_L", "bulk_eps_x", "bulk_eps_y",
# "bulk_eps_z"]):
# continue
# if mol.bulk_calculated is False:
# continue
try:
ax = (mol.alphax + mol.alphay) / 2
az = mol.alphaz
L, ex, ez, e = get_bulk(None, None, db_id, method="gpaw")
ex_simu = 1 + 4 * pi * ax / L
ez_simu = 1 / (1 - 4 * pi * az / L)
# ez_simu = 4 * pi * az / L
eps_x_gpaw.append((ex, ex_simu))
eps_z_gpaw.append((ez, ez_simu))
def main(argv):
relaxCell = True
system = "AlMg"
runID = int(argv[0])
print("Running job: %d" % (runID))
db_paths = [
"/home/ntnu/davidkl/GPAWTutorial/CE/ce_hydrostatic.db",
"ce_hydrostatic.db", "/home/davidkl/GPAWTutorial/CE/ce_hydrostatic.db"
]
for path in db_paths:
if (os.path.isfile(path)):
db_name = path
break
#db_name = "/home/ntnu/davidkl/Documents/GPAWTutorials/ceTest.db"
db = ase.db.connect(db_name)
con = sq.connect(db_name)
cur = con.cursor()
cur.execute("SELECT value FROM text_key_values WHERE id=? AND key='name'",
(runID, ))
name = cur.fetchone()[0]
con.close()
new_run = not db.get(id=runID).key_value_pairs["started"]
# Update the databse
db.update(runID, started=True, converged=False)
atoms = db.get_atoms(id=runID)
if (system == "AlMg" and new_run == False):
atoms = change_cell_composition_AlMg(atoms)
convergence = {"density": 1E-4, "eigenstates": 4E-8}
calc = gp.GPAW(mode=gp.PW(500),
xc="PBE",
kpts=(4, 4, 4),
nbands="120%",
convergence=convergence)
atoms.set_calculator(calc)
logfile = "ceTest%d.log" % (runID)
traj = "ceTest%d.traj" % (runID)
trajObj = Trajectory(traj, 'w', atoms)
storeBest = SaveToDB(db_name, runID, name)
try:
precon = Exp(mu=1.0, mu_c=1.0)
if (relaxCell):
uf = UnitCellFilter(atoms, hydrostatic_strain=True)
relaxer = PreconLBFGS(uf,
logfile=logfile,
use_armijo=True,
precon=precon)
else:
relaxer = PreconFIRE(atoms, logfile=logfile, precon=precon)
relaxer = SciPyFminCG(atoms, logfile=logfile)
relaxer.attach(trajObj)
relaxer.attach(storeBest, interval=1, atoms=atoms)
if (relaxCell):
relaxer.run(fmax=0.025, smax=0.003)
else:
relaxer.run(fmax=0.025)
energy = atoms.get_potential_energy()
db.update(storeBest.runID, converged=True)
print("Energy: %.2E eV/atom" % (energy / len(atoms)))
print("Preconditioner parameters")
print("Mu:", precon.mu)
print("Mu_c:", precon.mu_c)
except Exception as exc:
print(exc)
def main(argv):
relax_mode = "cell" # both, cell, positions
system = "AlMg"
runID = int(argv[0])
print("Running job: %d" % (runID))
db_paths = [
"/home/ntnu/davidkl/GPAWTutorial/CE/almg_217.db", "almg_217.db",
"/home/davidkl/GPAWTutorial/CE/almg_217.db"
]
for path in db_paths:
if (os.path.isfile(path)):
db_name = path
break
#db_name = "test_db.db"
db = ase.db.connect(db_name)
con = sq.connect(db_name)
cur = con.cursor()
cur.execute("SELECT value FROM text_key_values WHERE id=? AND key='name'",
(runID, ))
name = cur.fetchone()[0]
con.close()
new_run = not db.get(id=runID).key_value_pairs["started"]
# Update the databse
db.update(runID, started=True, converged=False)
atoms = db.get_atoms(id=runID)
calc = gp.GPAW(mode=gp.PW(500), xc="PBE", kpts=(4, 4, 4), nbands="120%")
#calc = gp.GPAW( mode=gp.PW(500), xc="PBE", kpts=(4,4,4), nbands=-10 )
atoms.set_calculator(calc)
logfile = "almg_bcc%d.log" % (runID)
traj = "almg_bcc%d.traj" % (runID)
trajObj = Trajectory(traj, 'w', atoms)
storeBest = SaveToDB(db_name, runID, name, mode=relax_mode)
volume = atoms.get_volume()
try:
precon = Exp(mu=1.0, mu_c=1.0)
fmax = 0.025
smax = 0.003
if (relax_mode == "both"):
relaxer = PreconLBFGS(atoms,
logfile=logfile,
use_armijo=True,
precon=precon,
variable_cell=True)
elif (relax_mode == "positions"):
relaxer = SciPyFminCG(atoms, logfile=logfile)
#relaxer = BFGS( atoms, logfile=logfile )
elif (relax_mode == "cell"):
str_f = StrainFilter(atoms, mask=[1, 1, 1, 0, 0, 0])
relaxer = BFGS(str_f, logfile=logfile)
fmax = smax * volume
relaxer.attach(trajObj)
relaxer.attach(storeBest, interval=1, atoms=atoms)
if (relax_mode == "both"):
relaxer.run(fmax=fmax, smax=smax)
else:
relaxer.run(fmax=fmax)
energy = atoms.get_potential_energy()
if (relax_mode == "positions"):
db.update(storeBest.runID, converged_force=True)
elif (relax_mode == "cell"):
db.update(storeBest.runID, converged_stress=True)
else:
db.update(storeBest.runID,
converged_stress=True,
converged_force=True)
row = db.get(id=storeBest.runID)
conv_force = row.get("converged_force", default=0)
conv_stress = row.get("converged_stress", default=0)
if ((conv_force == 1) and (conv_stress == 1)):
db.update(storeBest.runID, converged=True)
except Exception as exc:
print(exc)
def main(argv):
relax_mode = "both" # both, cell, positions
system = "AlMg"
runID = int(argv[0])
nkpt = int(argv[1])
single_point = False
if (len(argv) >= 3):
single_point = (int(argv[2]) == 1)
print("Running job: %d" % (runID))
db_paths = [
"/home/ntnu/davidkl/GPAWTutorial/CE/almg_fcc_vac.db",
"almg_fcc_vac.db", "/home/davidkl/GPAWTutorial/CE/almg_fcc_vac.db"
]
for path in db_paths:
if (os.path.isfile(path)):
db_name = path
break
#db_name = "almgsi_test_db.db"
db = ase.db.connect(db_name)
name = db.get(id=runID).key_value_pairs["name"]
new_run = not db.get(id=runID).key_value_pairs["started"]
# Update the databse
db.update(runID, started=True, converged=False)
db.update(runID, nkpt=nkpt)
atoms = db.get_atoms(id=runID)
atoms = delete_vacancies(atoms)
if (len(atoms) == 1):
nbands = -10
else:
nbands = "120%"
kpts = (nkpt, nkpt, nkpt)
try:
restart_name = SaveRestartFiles.restart_name(name)
atoms, calc = gp.restart(restart_name)
except:
calc = gp.GPAW(mode=gp.PW(500), xc="PBE", kpts=kpts, nbands=nbands)
atoms.set_calculator(calc)
if (single_point):
calc = gp.GPAW(mode=gp.PW(500), xc="PBE", kpts=kpts, nbands=nbands)
atoms.set_calculator(calc)
logfile = "almg_fcc_vac{}.log".format(name)
traj = "almg_bcc{}.traj".format(name)
db.update(runID, trajfile=traj)
trajObj = Trajectory(traj, 'w', atoms)
#storeBest = SaveToDB(db_name,runID,name,mode=relax_mode)
save_calc = SaveRestartFiles(calc, name)
update_db_info = UpdateDBInfo(db_name, runID, atoms)
volume = atoms.get_volume()
try:
precon = Exp(mu=1.0, mu_c=1.0)
fmax = 0.025
smax = 0.003
if (relax_mode == "both"):
relaxer = PreconLBFGS(atoms,
logfile=logfile,
use_armijo=True,
variable_cell=True)
elif (relax_mode == "positions"):
#relaxer = SciPyFminCG( atoms, logfile=logfile )
relaxer = BFGS(atoms, logfile=logfile)
elif (relax_mode == "cell"):
str_f = StrainFilter(atoms, mask=[1, 1, 1, 0, 0, 0])
relaxer = BFGS(str_f, logfile=logfile)
fmax = smax * volume
relaxer.attach(trajObj)
#relaxer.attach( storeBest, interval=1, atoms=atoms )
relaxer.attach(save_calc, interval=1)
relaxer.attach(update_db_info, interval=1)
if (not single_point):
if (relax_mode == "both"):
relaxer.run(fmax=fmax, smax=smax)
else:
relaxer.run(fmax=fmax)
energy = atoms.get_potential_energy()
orig_atoms = db.get_atoms(runID)
single_p_calc = SinglePointCalculator(orig_atoms, energy=energy)
orig_atoms.set_calculator(single_p_calc)
kvp = db.get(name=name).key_value_pairs
del db[runID]
newID = db.write(orig_atoms, key_value_pairs=kvp)
if (relax_mode == "positions"):
db.update(newID, converged_force=True)
elif (relax_mode == "cell"):
db.update(newID, converged_stress=True)
else:
db.update(newID, converged_stress=True, converged_force=True)
db.update(newID, single_point=single_point)
db.update(newID, restart_file=SaveRestartFiles.restart_name(name))
row = db.get(id=newID)
conv_force = row.get("converged_force", default=0)
conv_stress = row.get("converged_stress", default=0)
if ((conv_force == 1) and (conv_stress == 1) and (nkpt == 4)):
db.update(newID, converged=True)
except Exception as exc:
print(exc)
# creates: H-MoS2_band_structure.png
from math import floor, ceil
import matplotlib.pyplot as plt
import ase.db
name = 'MoS2'
phase = 'H'
txtname = phase + '-' + name.replace('2', '$_2$')
# Connect to database
db = ase.db.connect('c2dm.db')
# Get the db row
row = db.get(name=name, phase=phase, xc='LDA')
ef = row.data['efermi'] # Fermi level
x_k = row.data['xbs_k'] # LDA band structure coordinates
e_kn = row.data['ebs_kn'] # LDA band structure energies
xqp_k = row.data['xqpbs_k'] # GW band structure coordinates
eqp_kn = row.data['qpbs_kn'] # GW band structure energies
x_K = row.data['xbs_K'] # Coordinates of high symmetry points
labels_K = row.data['bslabels_K'] # Names of high symmetry points
# Use Gamma symbol instead of 'Gamma'
for K, label in enumerate(labels_K):
if label == 'Gamma':
labels_K[K] = r'$\Gamma$'
ppi = 100
figw = 600 # Width in pixels
def get_atomsrow_by_id(unique_id):
db = get_ase_db()
row = db.get('unique_id={}'.format(unique_id))
return row
def summary(id):
s = Summary(db.get(id), SUBSCRIPT)
return render_template('summary.html', s=s, home=home)
def summary(id):
s = Summary(db.get(id), SUBSCRIPT)
return render_template('summary.html', s=s, home=home)
from time import time
import ase.db
from ase import Atoms
for name in ['x.json', 'x.db']:
print(name)
db = ase.db.connect(name, append=False)
db.write(Atoms(), x=1, data={'a': 1})
db.update(1, y=2, data={'b': 2})
db.update(1, delete_keys=['x'])
row = db.get(1)
print(row.y, row.data)
assert 'x' not in row
db.update(1, atoms=Atoms('H'))
row = db.get(1)
print(row.y, row.data, row.numbers)
assert (row.numbers == [1]).all()
assert sorted(row.data) == ['a', 'b']
db.write(Atoms(), id=1)
row = db.get(1)
assert len(row.data) == 0
assert len(row.key_value_pairs) == 0
assert len(row.numbers) == 0
# N = 100
N = 5
for i in range(N):
db.write(Atoms('H10'), i=i, data={'c': 3})
t0 = time()
def transfer(self,
filename_sqlite,
start_id=1,
write_ase=True,
write_publication=True,
write_reaction=True,
write_reaction_system=True,
block_size=1000,
start_block=0):
self.stdout.write('Starting transfer\n')
con = self.connection or self._connect()
self._initialize(con)
self.stdout.write('Finished initialization\n')
cur = con.cursor()
self.stdout.write('Got a cursor\n')
set_schema = 'SET search_path = {0};'.format(self.schema)
cur.execute(set_schema)
import os
self.stdout.write('Imported os\n')
import ase.db
self.stdout.write('Imported ase.db\n')
self.stdout.write('Building server_name\n')
server_name = "postgres://{0}:{1}@{2}:5432/catalysishub".format(
self.user, self.password, self.server)
self.stdout.write('Connecting to {server_name}\n'.format(**locals()))
nkvp = 0
nrows = 0
if write_ase:
db = ase.db.connect(filename_sqlite)
n_structures = db.count()
n_blocks = int(n_structures / block_size) + 1
for block_id in range(start_block, n_blocks):
b0 = block_id * block_size + 1
b1 = (block_id + 1) * block_size + 1
self.stdout.write(
str(block_id) + ' ' + 'from ' + str(b0) + ' to ' +
str(b1) + '\n')
if block_id + 1 == n_blocks:
b1 = n_structures + 1
#rows = [db._get_row(i) for i in range(b0, b1]
#db2 = ase.db.connect(server_name, type='postgresql')
#for lala in [0]:
with ase.db.connect(server_name, type='postgresql') as db2:
for i in range(b0, b1):
self.stdout.write(' .' + str(i))
self.stdout.flush()
row = db.get(i)
kvp = row.get('key_value_pairs', {})
nkvp -= len(kvp)
# kvp.update(add_key_value_pairs)
nkvp += len(kvp)
db2.write(row, data=row.get('data'), **kvp)
nrows += 1
self.stdout.write('\n')
self.stdout.write('Finished Block {0}\n:'.format(block_id))
self.stdout.write(
' Completed transfer of {0} atomic structures.\n'.format(
nrows))
from cathub.cathubsqlite import CathubSQLite
db = CathubSQLite(filename_sqlite)
con_lite = db._connect()
cur_lite = con_lite.cursor()
# write publication
Npub = 0
Npubstruc = 0
if write_publication:
try:
npub = db.get_last_pub_id(cur_lite)
except:
npub = 1
for id_lite in range(1, npub + 1):
Npub += 1
row = db.read(id=id_lite, table='publication')
if len(row) == 0:
continue
values = row[0]
pid, pub_id = self.write_publication(values)
# Publication structures connection
cur_lite.execute("""SELECT * from publication_system;""")
rows = cur_lite.fetchall()
for row in rows:
Npubstruc += 1
values = row[:]
key_str, value_str = get_key_value_str(
values, table='publication_system')
set_schema = 'SET search_path = {0};'.format(self.schema)
cur.execute(set_schema)
print("[SET SCHEMA] {set_schema}".format(**locals()))
insert_command = 'INSERT INTO publication_system ({0}) VALUES ({1}) ON CONFLICT DO NOTHING;'.format(
key_str, value_str)
cur.execute(insert_command)
# self.write(values, table='publication_system')
con.commit()
Ncat = 0
Ncatstruc = 0
if write_reaction:
n = db.get_last_id(cur_lite)
select_ase = """SELECT * from reaction_system where id={};"""
for id_lite in range(start_id, n + 1):
row = db.read(id_lite)
if len(row) == 0:
continue
values = row[0]
id = self.check(values[13],
values[1],
values[6],
values[7],
values[8],
strict=True)
update_rs = False
if id is not None:
id = self.update(id, values)
self.stdout.write(
'Updated reaction db with row id = {}\n'.format(id))
update_rs = True
else:
Ncat += 1
id = self.write(values)
self.stdout.write(
'Written to reaction db row id = {0}\n'.format(id))
cur_lite.execute(select_ase.format(id_lite))
rows = cur_lite.fetchall()
if write_reaction_system:
if update_rs:
cur.execute(
'Delete from reaction_system where reaction_id={0}'
.format(id))
for row in rows:
Ncatstruc += 1
values = list(row)
if len(values) == 3:
values.insert(1, None)
values[3] = id
key_str, value_str = get_key_value_str(
values, table='reaction_system')
set_schema = 'SET search_path = {0};'.format(
self.schema)
cur.execute(set_schema)
print("[SET SCHEMA] {set_schema}".format(**locals()))
insert_command = 'INSERT INTO reaction_system ({0}) VALUES ({1}) ON CONFLICT DO NOTHING;'.format(
key_str, value_str)
print("[INSERT COMMAND] {insert_command}".format(
**locals()))
cur.execute(insert_command)
con.commit() # Commit reaction_system for each row
for statement in tsvector_update:
cur.execute(statement)
if self.connection is None:
con.commit()
con.close()
self.stdout.write('Inserted into:\n')
self.stdout.write(' systems: {0}\n'.format(nrows))
self.stdout.write(' publication: {0}\n'.format(Npub))
self.stdout.write(' publication_system: {0}\n'.format(Npubstruc))
self.stdout.write(' reaction: {0}\n'.format(Ncat))
self.stdout.write(' reaction_system: {0}\n'.format(Ncatstruc))