def add_neb(
starting_calc=None,
st=None,
st_end=None,
it_new=None,
ise_new=None,
i_atom_to_move=None,
up='up2',
search_type='vacancy_creation',
images=None,
r_impurity=None,
corenum=None,
calc_method=['neb'],
inherit_option=None,
mag_config=None,
i_void_start=None,
i_void_final=None,
atom_to_insert=None,
atom_to_move=None,
rep_moving_atom=None,
end_pos_types_z=None,
replicate=None,
it_new_folder=None,
inherit_magmom=False,
x_start=None,
xr_start=None,
x_final=None,
xr_final=None,
upload_vts=False,
run=False,
add_loop_dic=None,
old_behaviour=None,
):
"""
Prepare needed files for NEB
Provides several regimes controlled by *search_type* flag:
- existing_voids - search for voids around atom and use them as a final position
- vacancy_creation - search for neighbors of the same type and make a vacancy as a start position
- interstitial_insertion - search for two neighboring voids; use them as start and final positions
by inserting atom *atom_to_insert*
- None - just use st and st2 as initial and final
###INPUT:
- starting_calc (Calculation) - Calculation object with structure
- st (Structure) - structure, can be used instead of Calculation
- it_new (str) - name for calculation
- st_end (Structure) - final structure
- i_atom_to_move (int) - number of atom for moving starting from 0;
- *mag_config* (int ) - choose magnetic configuration - allows to obtain different localizations of electron
- *replicate* (tuple 3*int) - replicate cell along rprimd
- i_void_start, i_void_final (int) - position numbers of voids (or atoms) from the suggested lists
- atom_to_insert (str) - element name of atom to insert
- atom_to_move (str) - element name of atom to move
- it_new_folder (str) - section folder
- inherit_option (str) - passed only to add_loop
- inherit_magmom (bool) - if True than magmom from starting_calc is used, else from set
- end_pos_types_z (list of int) - list of Z - type of atoms, which could be considered as final positions in vacancy creation mode
- calc_method (list)
- 'neb'
- 'only_neb' - run only footer
- x_start, x_final (array) - explicit xcart coordinates of moving atom for starting and final positions, combined with atom_to_insert
- xr_start, xr_final (array) - explicit xred
- rep_moving_atom (str)- replace moving atom by needed atom - can be useful than completly different atom is needed.
- upload_vts (bool) - if True upload Vasp.pm and nebmake.pl to server
- run (bool) - run on server
###RETURN:
None
###DEPENDS:
###TODO
1. Take care of manually provided i_atom_to_move in case of replicate flag using init_numbers
2. For search_type == None x_m and x_del should be determined for magnetic searching and for saving their coordinates
to struct_des; now their just (0,0,0)
"""
if old_behaviour:
naming_conventions209 = False #
else:
naming_conventions209 = True # set False to reproduce old behavior before 2.09.2017
# print(atom_to_insert)
# sys.exit()
calc = header.calc
struct_des = header.struct_des
varset = header.varset
if not add_loop_dic:
add_loop_dic = {}
if not end_pos_types_z:
end_pos_types_z = []
if not hasattr(calc_method, '__iter__'):
calc_method = [calc_method]
if starting_calc and st:
printlog(
'Warning! both *starting_calc* and *st* are provided. I use *starting_calc*'
)
st = copy.deepcopy(starting_calc.end)
elif starting_calc:
st = copy.deepcopy(starting_calc.end)
printlog('I use *starting_calc*')
elif st:
''
printlog('I use *st*')
else:
printlog(
'Error! no input structure. Use either *starting_calc* or *st*')
if corenum == None:
if images == 3:
corenum = 15
elif images == 5:
corenum = 15
elif images == 7:
corenum = 14
else:
printlog('add_neb(): Error! number of images', images,
'is unknown to me; please provide corenum!')
# print(atom_to_insert)
# sys.exit()
if corenum:
# header.corenum = corenum
''
else:
corenum = header.CORENUM
if corenum % images > 0:
print_and_log(
'Error! Number of cores should be dividable by number of IMAGES',
images, corenum)
if not ise_new:
ise_new = starting_calc.id[1]
printlog('I use', ise_new, 'as ise_new', imp='y')
name_suffix = ''
st_pores = []
name_suffix += 'n' + str(images)
"""Replicate cell """
if replicate:
print_and_log('You have chosen to replicate the structure by',
replicate)
st = replic(st, mul=replicate)
name_suffix += str(replicate[0]) + str(replicate[1]) + str(
replicate[2])
printlog('Search type is ', search_type)
if search_type == None:
if st_end == None:
printlog(
'Error! You have provided search_type == None, st_end should be provided!'
)
st1 = st
st2 = st_end
x_m = (0, 0, 0)
x_del = (0, 0, 0)
else:
"""1. Choose atom (or insert) for moving """
if is_list_like(xr_start):
x_start = xred2xcart([xr_start], st.rprimd)[0]
st1, i_m = st.add_atoms([x_start], atom_to_insert, return_ins=1)
x_m = x_start
# i_m = st1.find_atom_num_by_xcart(x_start)
# print(st1.get_elements()[i_m])
# sys.exit()
if i_atom_to_move:
nn = str(i_atom_to_move + 1)
else:
nn = str(i_void_start)
name_suffix += atom_to_insert + nn
write_xyz(st1, file_name=st.name + '_manually_start')
printlog('Start position is created manually by adding xr_start',
xr_start, x_start)
type_atom_to_move = atom_to_insert
el_num_suffix = ''
else:
atoms_to_move = []
atoms_to_move_types = []
# print('d', i_atom_to_move)
# sys.exit()
if i_atom_to_move:
typ = st.get_elements()[i_atom_to_move]
printlog('add_neb(): atom', typ, 'will be moved', imp='y')
atoms_to_move.append(
[i_atom_to_move, typ, st.xcart[i_atom_to_move]])
atoms_to_move_types.append(typ)
if naming_conventions209:
name_suffix += typ + str(i_atom_to_move + 1)
else:
#try to find automatically among alkali - special case for batteries
for i, typ, x in zip(range(st.natom), st.get_elements(),
st.xcart):
if typ in ['Li', 'Na', 'K', 'Rb', 'Mg']:
atoms_to_move.append([i, typ, x])
if typ not in atoms_to_move_types:
atoms_to_move_types.append(typ)
if atoms_to_move:
# print(atom_to_move)
# sys.exit()
if not atom_to_move:
atom_to_move = atoms_to_move_types[
0] # taking first found element
if len(atoms_to_move_types) > 1:
printlog(
'Error! More than one type of atoms available for moving detected',
atoms_to_move_types,
'please specify needed atom with *atom_to_move*')
type_atom_to_move = atom_to_move #atoms_to_move[0][1]
# printlog('atom ', type_atom_to_move, 'will be moved', imp ='y')
if i_atom_to_move:
printlog('add_neb(): *i_atom_to_move* = ',
i_atom_to_move,
'is used',
imp='y')
numbers = [[i_atom_to_move]]
i_void_start = 1
else:
printlog('add_neb(): determine_symmetry_positions ...',
imp='y')
numbers = determine_symmetry_positions(st, atom_to_move)
# print(numbers)
# sys.exit()
if len(numbers) > 0:
printlog('Please choose position using *i_void_start* :',
[i + 1 for i in range(len(numbers))],
imp='y')
printlog('*i_void_start* = ', i_void_start)
i_m = numbers[i_void_start - 1][0]
printlog('Position',
i_void_start,
'chosen, atom:',
i_m + 1,
type_atom_to_move,
imp='y')
else:
i_m = numbers[0][0]
x_m = st.xcart[i_m]
el_num_suffix = type_atom_to_move + str(i_m + 1)
atom_to_insert = atom_to_move
st1 = st
# elif atom_to_replace:
# num = st.get_specific_elements(atom_to_replace)
# if len(n)>0:
# printlog('Please choose position using *i_void_start* :', [i+1 for i in range(len(num))],imp = 'y' )
# printlog('*i_void_start* = ', i_void_start)
# i_m = num[i_void_start-1]
# printlog('Position',i_void_start,'chosen, atom to replace:', i_m+1, atom_to_replace, imp = 'y' )
# sys.exit()
else:
print_and_log(
'No atoms to move found, you probably gave me deintercalated structure',
important='y')
st_pores, sums, avds = determine_voids(st,
r_impurity,
step_dec=0.1,
fine=2)
insert_positions = determine_unique_voids(st_pores, sums, avds)
print_and_log(
'Please use *i_void_start* to choose the void for atom insertion from the Table above:',
end='\n',
imp='Y')
if i_void_start == None:
sys.exit()
if atom_to_insert == None:
printlog('Error! atom_to_insert = None')
st = st.add_atoms([
insert_positions[i_void_start],
], atom_to_insert)
name_suffix += 'i' + str(i_void_start)
i_m = st.natom - 1
x_m = st.xcart[i_m]
search_type = 'existing_voids'
type_atom_to_move = atom_to_insert
el_num_suffix = ''
st1 = st
"""2. Choose final position"""
if is_list_like(xr_final):
x_final = xred2xcart([xr_final], st.rprimd)[0]
#old
#check if i_atom_to_move should be removed
# st2 = st1.del_atom(i_m)
# st2 = st2.add_atoms([x_final], atom_to_insert)
#new
st2 = st1.mov_atoms(i_m, x_final)
# st1.printme()
# st2.printme()
# sys.exit()
x_del = x_final
search_type = 'manual_insertion'
name_suffix += 'v' + str(i_void_final)
write_xyz(st2, file_name=st.name + '_manually_final')
printlog('Final position is created manually by adding xr_final',
xr_final, x_del)
elif search_type == 'existing_voids':
#Search for voids around choosen atoms
if not st_pores:
st_pores, sums, avds = determine_voids(st, r_impurity)
sur = determine_unique_final(st_pores, sums, avds, x_m)
print_and_log('Please choose *i_void_final* from the Table above:',
end='\n',
imp='Y')
if i_void_final == None:
sys.exit()
x_final = sur[0][i_void_final] #
printlog('You chose:',
np.array(x_final).round(2),
end='\n',
imp='Y')
x_del = x_final #please compare with vacancy creation mode
write_xyz(st.add_atoms([x_final], 'H'),
replications=(2, 2, 2),
file_name=st.name + '_possible_positions2_replicated')
print_and_log('Choosing the closest position as end',
important='n')
st1 = st
st2 = st.mov_atoms(i_m, x_final)
name_suffix += el_num_suffix + 'e' + str(
i_void_final) + atom_to_insert
st1 = return_atoms_to_cell(st1)
st2 = return_atoms_to_cell(st2)
write_xyz(st1, file_name=st1.name + name_suffix + '_start')
write_xyz(st2, file_name=st2.name + name_suffix + '_final')
elif search_type == 'vacancy_creation':
#Create vacancy by removing some neibouring atom of the same type
print_and_log(
'You have chosen vacancy_creation mode of add_neb tool',
imp='Y')
print_and_log('Type of atom to move = ',
type_atom_to_move,
imp='y')
# print 'List of left atoms = ', np.array(st.leave_only(type_atom_to_move).xcart)
sur = local_surrounding(x_m,
st,
n_neighbours=12,
control='atoms',
only_elements=[invert(type_atom_to_move)] +
end_pos_types_z,
periodic=True) #exclude the atom itself
# print(x_m)
# print(sur)
# st.nn()
print_and_log(
'I can suggest you ' + str(len(sur[0][1:])) +
' end positions. The distances to them are : ',
np.round(sur[3][1:], 2),
' A\n ',
'They are ',
type_atom_to_move, [invert(z) for z in end_pos_types_z],
'atoms, use *i_void_final* to choose required: 1, 2, 3 ..',
imp='y')
if not i_void_final:
i_void_final = 1 #since zero is itself
print_and_log('Choosing position ',
i_void_final,
'with distance',
round(sur[3][i_void_final], 2),
'A',
imp='y')
name_suffix += el_num_suffix + 'v' + str(i_void_final)
x_del = sur[0][i_void_final]
printlog('xcart of atom to delete', x_del)
i_del = st.find_atom_num_by_xcart(x_del)
# print(x_del)
# print(st.xcart)
# for x in st.xcart:
# if x[0] > 10:
# print(x)
print_and_log('number of atom to delete = ', i_del, imp='y')
if i_del == None:
printlog('add_neb(): Error! I could find atom to delete!')
# print st.magmom
# print st1.magmom
# try:
if is_list_like(xr_start):
st2 = st1.mov_atoms(
i_m, x_del) # i_m and sur[0][neb_config] should coincide
# i_del = st1.find_atom_num_by_xcart(x_del)
st1 = st1.del_atom(i_del)
else:
print_and_log(
'Making vacancy at end position for starting configuration',
imp='y')
st1 = st.del_atom(i_del)
print_and_log(
'Making vacancy at start position for final configuration',
important='n')
st2 = st.mov_atoms(
i_m, x_del) # i_m and sur[0][neb_config] should coincide
# except:
# st2 = st
st2 = st2.del_atom(i_del) # these two steps provide the same order
"""Checking correctness of path"""
#if start and final positions are used, collisions with existing atoms are possible
if is_list_like(xr_start) and is_list_like(xr_final):
printlog('Checking correctness')
st1, _, _ = st1.remove_close_lying()
stt = st1.add_atoms([
x_final,
], 'Pu')
stt, x, _ = stt.remove_close_lying(
rm_both=True
) # now the final position is empty for sure; however the order can be spoiled
# print(st._removed)
if stt._removed:
st1 = stt # only if overlapping was found we assign new structure
st2, _, _ = st2.remove_close_lying(rm_first=stt._removed)
stt = st2.add_atoms([
x_start,
], 'Pu')
stt, x, _ = stt.remove_close_lying(
rm_both=True) # now the start position is empty for sure
if stt._removed:
st2 = stt
print(st2.get_elements())
# sys.exit()
elif is_list_like(xr_final) and not is_list_like(xr_start) or is_list_like(
xr_start) and not is_list_like(xr_final):
printlog(
'Attention! only start of final position is provided, please check that everything is ok with start and final states!!!'
)
""" Determining magnetic moments """
vp = varset[ise_new].vasp_params
if search_type != None: #for None not implemented; x_m should be determined first for this
if 'ISPIN' in vp and vp['ISPIN'] == 2:
print_and_log(
'Magnetic calculation detected. Preparing spin modifications ...',
imp='y')
cl_test = CalculationVasp(varset[ise_new])
cl_test.init = st1
# print 'asdfsdfasdfsadfsadf', st1.magmom
if inherit_magmom and hasattr(st, 'magmom') and st.magmom and any(
st.magmom):
print_and_log(
'inherit_magmom=True: You have chosen MAGMOM from provided structure',
imp='y')
name_suffix += 'mp' #Magmom from Previous
else:
cl_test.init.magmom = None
print_and_log(
'inherit_magmom=False or no magmom in input structure : MAGMOM will be determined from set',
imp='y')
name_suffix += 'ms' #Magmom from Set
cl_test.actualize_set() #find magmom for current structure
st1.magmom = copy.deepcopy(cl_test.init.magmom)
st2.magmom = copy.deepcopy(cl_test.init.magmom)
# sys.exit()
# print_and_log('The magnetic moments from set:')
# print cl_test.init.magmom
#checking for closest atoms now only for Fe, Mn, Ni, Co
sur = local_surrounding(x_m,
st1,
n_neighbours=3,
control='atoms',
periodic=True,
only_elements=header.TRANSITION_ELEMENTS)
dist = np.array(sur[3]).round(2)
numb = np.array(sur[2])
a = zip(numb, dist)
# a= np.array(a)
# print a[1]
# a = np.apply_along_axis(np.unique, 1, a)
# print a
def unique_by_key(elements, key=None):
if key is None:
# no key: the whole element must be unique
key = lambda e: e
return list({key(el): el for el in elements}.values())
# print a
mag_atoms_dists = unique_by_key(a, key=itemgetter(1))
# print (mag_atoms_dists)
# a = unique_by_key(a, key=itemgetter(1))
print_and_log(
'I change spin for the following atoms:\ni atom dist\n',
np.round(mag_atoms_dists, 2),
imp='y')
# print 'I have found closest Fe atoms'
muls = [(1.2, 0.6), (0.6, 1.2)]
mag_moments_variants = []
for mm in muls:
mags = copy.deepcopy(cl_test.init.magmom)
# print mags
for a, m in zip(mag_atoms_dists, mm):
# print t[1]
mags[a[0]] = mags[a[0]] * m
mag_moments_variants.append(mags)
print_and_log('The list of possible mag_moments:', imp='y')
for i, mag in enumerate(mag_moments_variants):
print_and_log(i, mag)
print_and_log(
'Please use *mag_config* arg to choose desired config',
imp='y')
if mag_config != None:
st1.magmom = copy.deepcopy(mag_moments_variants[mag_config])
st2.magmom = copy.deepcopy(mag_moments_variants[mag_config])
name_suffix += 'm' + str(mag_config)
print_and_log('You have chosen mag configuration #',
mag_config,
imp='y')
else:
print_and_log('Non-magnetic calculation continue ...')
"""3. Add to struct_des, create geo files, check set, add_loop """
if starting_calc:
it = starting_calc.id[0]
it_new = it + 'v' + str(starting_calc.id[2]) + '.' + name_suffix
if not it_new_folder:
it_new_folder = struct_des[it].sfolder + '/neb/'
obtained_from = str(starting_calc.id)
if not ise_new:
print_and_log('I will run add_loop() using the same set',
important='Y')
ise_new = cl.id[1]
elif st:
if not it_new:
printlog(
'Error! please provide *it_new* - name for your calculation',
important='Y')
it = None
it_new += '.' + name_suffix
obtained_from = st.name
if not ise_new:
printlog('Error! please provide *ise_new*', important='Y')
if not it_new_folder:
printlog(
'Error! please provide *it_new_folder* - folder for your new calculation',
important='Y')
if rep_moving_atom:
it_new += 'r' + rep_moving_atom
if it_new not in struct_des:
add_des(struct_des, it_new, it_new_folder,
'Automatically created and added from ' + obtained_from)
print_and_log(
'Creating geo files for starting and final configurations (versions 1 and 2) ',
important='y')
# if starting_calc:
# cl = copy.deepcopy(starting_calc)
# else:
cl = CalculationVasp()
#write start position
struct_des[it_new].x_m_ion_start = x_m
struct_des[it_new].xr_m_ion_start = xcart2xred([x_m], st1.rprimd)[0]
# st1, _, _ = st1.remove_close_lying()
# st2, _, _ = st2.remove_close_lying()
i1 = st1.find_atom_num_by_xcart(x_m, prec=0.3)
i2 = st2.find_atom_num_by_xcart(x_del, prec=0.3)
if rep_moving_atom: #replace the moving atom by required
st1 = st1.replace_atoms([i1], rep_moving_atom)
st2 = st2.replace_atoms([i2], rep_moving_atom)
else:
#allows to make correct order for nebmake.pl
st1 = st1.replace_atoms([i1], type_atom_to_move)
st2 = st2.replace_atoms([i2], type_atom_to_move)
i1 = st1.find_atom_num_by_xcart(x_m,
prec=0.3) # the positions were changed
i2 = st2.find_atom_num_by_xcart(x_del, prec=0.3)
cl.end = st1
ver_new = 1
cl.version = ver_new
cl.path["input_geo"] = header.geo_folder + struct_des[it_new].sfolder + '/' + \
it_new+"/"+it_new+'.auto_created_starting_position_for_neb_'+str(search_type)+'.'+str(ver_new)+'.'+'geo'
cl.write_siman_geo(geotype='end',
description='Starting conf. for neb from ' +
obtained_from,
override=True)
#write final position
struct_des[it_new].x_m_ion_final = x_del
struct_des[it_new].xr_m_ion_final = xcart2xred([x_del], st2.rprimd)[0]
cl.end = st2
ver_new = 2
cl.version = ver_new
cl.path["input_geo"] = header.geo_folder + struct_des[it_new].sfolder + '/' + \
it_new+"/"+it_new+'.auto_created_final_position_for_neb_'+str(search_type)+'.'+str(ver_new)+'.'+'geo'
cl.write_siman_geo(geotype='end',
description='Final conf. for neb from ' + obtained_from,
override=True)
if not rep_moving_atom:
st1s = st1.replace_atoms([i1], 'Pu')
st2s = st2.replace_atoms([i2], 'Pu')
else:
st1s = copy.deepcopy(st1)
st2s = copy.deepcopy(st2)
vec = st1.center_on(i1)
st1s = st1s.shift_atoms(vec)
st2s = st2s.shift_atoms(vec)
write_xyz(st1s, file_name=it_new + '_start')
write_xyz(st2s, file_name=it_new + '_end')
st1s.write_poscar('xyz/POSCAR1')
st2s.write_poscar('xyz/POSCAR2')
# print(a)
# runBash('cd xyz; mkdir '+it_new+'_all;'+"""for i in {00..04}; do cp $i/POSCAR """+ it_new+'_all/POSCAR$i; done; rm -r 00 01 02 03 04')
with cd('xyz'):
a = runBash(header.PATH2NEBMAKE + ' POSCAR1 POSCAR2 3')
dst = it_new + '_all'
makedir(dst + '/any')
for f in ['00', '01', '02', '03', '04']:
shutil.move(f + '/POSCAR', dst + '/POSCAR' + f)
shutil.rmtree(f)
#prepare calculations
# sys.exit()
#Check if nebmake is avail
# if int(runBash('ssh '+cluster_address+' test -e '+project_path_cluster+'/tools/vts/nebmake.pl; echo $?') ):
# ''
# print_and_log('Please upload vtsttools to ',cluster_address, project_path_cluster+'/tools/vts/')
# raise RuntimeError
# copy_to_server(path_to_wrapper+'/vtstscripts/nebmake.pl', to = project_path_cluster+'/tools/', addr = cluster_address)
# if int(runBash('ssh '+cluster_address+' test -e '+project_path_cluster+'/tools/Vasp.pm; echo $?') ):
# copy_to_server(path_to_wrapper+'/vtstscripts/Vasp.pm', to = project_path_cluster+'/tools/', addr = cluster_address)
inherit_ngkpt(it_new, it, varset[ise_new])
add_loop(it_new,
ise_new,
verlist=[1, 2],
up=up,
calc_method=calc_method,
savefile='oc',
inherit_option=inherit_option,
n_neb_images=images,
corenum=corenum,
run=run,
**add_loop_dic)
if upload_vts:
siman_dir = os.path.dirname(__file__)
# print(upload_vts)
push_to_server([
siman_dir + '/cluster_tools/nebmake.pl',
siman_dir + '/cluster_tools/Vasp.pm'
],
to=header.cluster_home + '/tools/vts',
addr=header.cluster_address)
else:
print_and_log('Please be sure that vtsttools are at',
header.cluster_address,
header.cluster_home + '/tools/vts/',
imp='Y')
printlog('add_neb finished')
return it_new
# sc_oct.write_poscar('Li_oct/POSCAR')
# sc_tet.write_poscar('Li_tet/POSCAR')
sc_vacum = sc.add_vacuum(
0, 5
) # add 5 A of vacuum along first lattice vector - allows to create 100 surface
# sc_vacum.write_poscar('Li_vacuum/POSCAR')
"""2. Run calculations of pure cell and with point defects"""
if 0:
it_folder = 'recitationCD/'
add_loop('Li333',
'opt',
1,
up='up2',
input_st=sc,
it_folder=it_folder,
run=1)
add_loop('Li333vac',
'opt',
1,
up='up2',
input_st=sc_vac,
it_folder=it_folder,
run=1)
add_loop('Li333tet',
'opt',
1,
up='up2',
input_st=sc_tet,
sets.append(s)
# s.printme()
def to_int(s):
try:
ise = int(s.ise)
except:
ise = s.ise
print('Attention! non-integer prefix of Incar')
return ise
sets = sorted(sets, key = to_int)
print('Order of INCARS:')
for s in sets:
print(s.ise)
start_set = sets[0]
start_set.remove_last_wave = False
start_set.kpoints_file = kpoint
start_set.set_sequence = sets[1:]
header.varset['batch'] = start_set
header.final_vasp_clean = False
header.warnings = False
header.copy_to_cluster_flag = False
add_loop('incar', 'batch', 1, input_geo_file = poscar, it_folder = vaspfolder, cluster_home = '' )
print('\n\n\n\nPlease run: \n sbatch -p AMG '+vaspfolder+'/incar.batch/incar.batch.run')
ise = int(s.ise)
except:
ise = s.ise
print('Attention! non-integer prefix of Incar')
return ise
sets = sorted(sets, key=to_int)
print('Order of INCARS:')
for s in sets:
print(s.ise)
start_set = sets[0]
start_set.remove_last_wave = False
start_set.kpoints_file = kpoint
start_set.set_sequence = sets[1:]
header.varset['batch'] = start_set
header.final_vasp_clean = False
header.warnings = False
header.copy_to_cluster_flag = False
add_loop('incar',
'batch',
1,
input_geo_file=poscar,
it_folder=vaspfolder,
cluster_home='')
print('\n\n\n\nPlease run: \n sbatch -p AMG ' + vaspfolder +
'/incar.batch/incar.batch.run')
def add_neb(starting_calc = None, st = None,
it_new = None, ise_new = None, i_atom_to_move = None,
up = 'up1',
search_type = 'vacancy_creation',
images = 3, r_impurity = None, corenum = 15,
calc_method = ['neb'],
inherit_option = None, mag_config = None, i_void_start = None, i_void_final = None,
atom_to_insert = None,
replicate = None,
it_new_folder = None,
inherit_magmom = False,
x_start = None, xr_start = None,
x_final = None, xr_final = None,
upload_vts = False,
run = False
):
"""
Prepare needed files for NEB
Provides several regimes controlled by *search_type* flag:
- existing_voids - search for voids around atom and use them as a final position
- vacancy_creation - search for neighbors of the same type and make a vacancy as a start position
- interstitial_insertion - search for two neighboring voids; use them as start and final positions
by inserting atom *atom_to_insert*
###INPUT:
- starting_calc (Calculation) - Calculation object with structure
- st (Structure) - structure, can be used instead of Calculation
- it_new (str) - name for calculation
- i_atom_to_move (int) - number of atom for moving;
- *mag_config* (int ) - choose magnetic configuration - allows to obtain different localizations of electron
- *replicate* (tuple 3*int) - replicate cell along rprimd
- i_void_start, i_void_final (int) - number of voids from the suggested lists
- atom_to_insert (str) - element name of atom to insert
- it_new_folder (str) - section folder
- inherit_option (str) - passed only to add_loop
- inherit_magmom (bool) - if True than magmom from starting_calc is used, else from set
- calc_method (list)
- 'neb'
- 'only_neb' - run only footer
- x_start, x_final (array) - explicit coordinates of moving atom for starting and final positions, combined with atom_to_insert
- upload_vts (bool) - if True upload Vasp.pm and nebmake.pl to server
- run (bool) - run on server
###RETURN:
None
###DEPENDS:
###TODO
please take care of manually provided i_atom_to_move in case of replicate flag using init_numbers
"""
calc = header.calc
struct_des = header.struct_des
varset = header.varset
if not hasattr(calc_method, '__iter__'):
calc_method = [calc_method]
if starting_calc and st:
printlog('Warning! both *starting_calc* and *st* are provided. I use *starting_calc*')
st = copy.deepcopy(starting_calc.end)
elif starting_calc:
st = copy.deepcopy(starting_calc.end)
printlog('I use *starting_calc*')
elif st:
''
printlog('I use *st*')
else:
printlog('Error! no input structure. Use either *starting_calc* or *st*')
if corenum:
# header.corenum = corenum
''
else:
corenum = header.CORENUM
if corenum % images > 0:
print_and_log('Error! Number of cores should be dividable by number of IMAGES')
name_suffix = ''
st_pores = []
name_suffix+='n'+str(images)
"""Replicate cell """
if replicate:
print_and_log('You have chosen to replicate the structure by', replicate)
st = replic(st, mul = replicate)
name_suffix += str(replicate[0])+str(replicate[1])+str(replicate[2])
"""1. Choose atom (or insert) for moving """
atoms_to_move = []
for i, typ, x in zip(range(st.natom), st.typat, st.xcart): #try to find automatically
if st.znucl[typ-1] == 3: #Li
atoms_to_move.append([i, 'Li', x])
if st.znucl[typ-1] == 11: #
atoms_to_move.append([i, 'Na', x])
if st.znucl[typ-1] == 19: #
atoms_to_move.append([i, 'K', x])
if is_list_like(xr_start):
x_start = xred2xcart([xr_start], st.rprimd)[0]
st1 = st.add_atoms([x_start], atom_to_insert)
x_m = x_start
name_suffix+='s'
write_xyz(st1, file_name = st.name+'_manually_start')
printlog('Start position is created manually by adding xr_start', xr_start, x_start)
elif not atoms_to_move:
print_and_log('No atoms to move found, you probably gave me intercalated structure', important = 'y')
print_and_log('Searching for voids', important = 'y')
st_pores = find_pores(st, r_matrix = 0.5, r_impurity = r_impurity, fine = 1, calctype = 'all_pores')
print_and_log('List of found voids:\n', np.array(st_pores.xcart) )
write_xyz(st.add_atoms(st_pores.xcart, 'H'), file_name = st.name+'_possible_positions')
write_xyz(st.add_atoms(st_pores.xcart, 'H'), replications = (2,2,2), file_name = st.name+'_possible_positions_replicated')
sums = []
avds = []
for x in st_pores.xcart:
summ = local_surrounding(x, st, n_neighbours = 6, control = 'sum', periodic = True)
avd = local_surrounding(x, st, n_neighbours = 6, control = 'av_dev', periodic = True)
# print sur,
sums.append(summ)
avds.append(avd[0])
# print
sums = np.array(sums)
avds = np.array(avds).round(0)
print_and_log('Sum of distances to 6 neighboring atoms for each void (A):\n', sums, imp ='y')
print_and_log('Distortion of voids (0 - is symmetrical):\n', avds, imp ='y')
crude_prec = 1
sums_crude = np.unique(sums.round(crude_prec))
print_and_log('The unique voids based on the sums:',
'\nwith 0.01 A prec:',np.unique(sums.round(2)),
'\nwith 0.1 A prec:',sums_crude,
imp ='y')
print_and_log('Based on crude criteria only', len(sums_crude),'types of void are relevant')
print_and_log('Please use *i_void_start* to choose the void for atom insertion from this Table:',
end = '\n', imp = 'Y')
insert_positions = []
start_table = []
for i, s in enumerate(sums_crude):
index_of_first = np.where(sums.round(crude_prec)==s)[0][0]
start_table.append([i, st_pores.xcart[index_of_first].round(2), index_of_first,
avds[index_of_first], sums[index_of_first] ])
insert_positions.append( st_pores.xcart[index_of_first] )
print_and_log( tabulate(start_table, headers = ['Start void #', 'Cart.', 'Index', 'Dev.', 'Sum'], tablefmt='psql'), imp = 'Y' )
if i_void_start == None:
sys.exit()
st = st.add_atoms([insert_positions[i_void_start],], atom_to_insert)
name_suffix+='i'+str(i_void_start)
i_m = st.natom-1
x_m = st.xcart[i_m]
search_type = 'existing_voids'
type_atom_to_move = atom_to_insert
el_num_suffix = ''
else:
print_and_log('I have found', len(atoms_to_move), ' anion atoms', important = 'n')
print_and_log( 'Sums of bond lengths around these atoms:',)
sums = []
for a in atoms_to_move:
summ = local_surrounding(a[2], st, n_neighbours = 6, control = 'sum', periodic = True)
sums.append(summ)
# print( summ, end = '')
print_and_log('\nAmong them only',len(set(sums)), 'unique' , important = 'n')
# if
print_and_log('Choosing the first' , important = 'n')
type_atom_to_move = atoms_to_move[0][1]
i_atom_to_move = atoms_to_move[0][0]+1
el_num_suffix = type_atom_to_move +str(i_atom_to_move)
i_m = i_atom_to_move-1
x_m = st.xcart[i_m]
#highlight the moving atom for user for double-check
# st_new = st.change_atom_z(i_m, new_z = 100)
# search_type = 'vacancy_creation'
"""2. Choose final position"""
if is_list_like(xr_final):
x_final = xred2xcart([xr_final], st.rprimd)[0]
st2 = st.add_atoms([x_final], atom_to_insert)
x_del = x_final
search_type = 'manual_insertion'
name_suffix+='f'+atom_to_insert
write_xyz(st2, file_name = st.name+'_manually_final')
printlog('Final position is created manually by adding xr_final', xr_final, x_del)
elif search_type == 'existing_voids':
#Search for voids around choosen atoms
if not st_pores:
st_pores = find_pores(st, r_matrix = 0.5, r_impurity = r_impurity, fine = 2, calctype = 'all_pores')
sur = local_surrounding(x_m, st_pores, n_neighbours = len(st_pores.xcart), control = 'atoms', periodic = True)
# print sur
print_and_log(
'I can suggest you '+str (len(sur[0])-1 )+' end positions.' )
# The distances to them are : '+str(np.round(sur[3], 2) )+' A\n ',
# 'Openning Jmol end positions are highlighted by inserting H ', important = 'y')
# print x_m
# print sur[0]
print_and_log('Please choose *i_void_final* from the following Table:', end = '\n', imp = 'Y')
final_table = []
for i, (x, d, ind) in enumerate( zip(sur[0], sur[3], sur[2])[1:] ):
final_table.append([i, np.array(x).round(2), round(d, 2), avds[ind], sums[ind] ] )
print_and_log( tabulate(final_table, headers = ['Final void #', 'Cart.', 'Dist', 'Dev.', 'Sum'], tablefmt='psql'), imp = 'Y' )
if i_void_final == None:
sys.exit()
x_final = sur[0][i_void_final+1] # +1 because first element is x_m atom itself
write_xyz(st.add_atoms([ x_final], 'H'), replications = (2,2,2), file_name = st.name+'_possible_positions2_replicated')
# sys.exit()
# write_xyz(st.add_atoms(sur[0][2:3], 'H'), analysis = 'imp_surrounding', show_around = 230,nnumber = 10, replications = (2,2,2), file_name = 'local230')
# # write_xyz(st.add_atoms(sur[0][0:1], 'H'), analysis = 'imp_surrounding', show_around = 226,nnumber = 10, replications = (2,2,2), file_name = 'local')
# run_jmol
print_and_log('Choosing the closest position as end', important = 'n')
# i_void_final = 0
st1 = st
# print st1.natom
# sys.exit()
st2 = st.mov_atoms(i_m, x_final)
name_suffix += el_num_suffix+'e'+str(i_void_final)+atom_to_insert
st1 = return_atoms_to_cell(st1)
st2 = return_atoms_to_cell(st2)
write_xyz(st1, file_name = st1.name+name_suffix +'_start')
write_xyz(st2, file_name = st2.name+name_suffix +'_final')
elif search_type == 'vacancy_creation':
#Create vacancy by removing some neibouring atom of the same type
print_and_log('You have chosen vacancy_creation mode of add_neb tool', important = 'Y')
print_and_log( 'Type of atom to move = ', type_atom_to_move, imp = 'y')
# print 'List of left atoms = ', np.array(st.leave_only(type_atom_to_move).xcart)
sur = local_surrounding(x_m, st.leave_only(type_atom_to_move) , n_neighbours = 4, control = 'atoms',
periodic = False)
# print 'xcart of moving atom', x_m
# print 'Local surround = ', sur
# print 'len', len(sur[0])
if len(sur[0]) < 3:
# print 'rprimd = \n',np.array(st.rprimd)
# print 'r lengths = \n',( [np.linalg.norm(r) for r in st.rprimd] )
# print 'xred = \n', np.array(st.xred)
# print 'xcart = \n', np.array(st.xcart)
print_and_log('The supercell is too small, I increase it 8 times!')
st = replic(st, mul = (2,2,2) )
sur = local_surrounding(x_m, st.leave_only(type_atom_to_move) , n_neighbours = 4, control = 'atoms',
periodic = False)
# print 'xcart of moving atom', x_m
write_xyz(st, file_name = st.name+'_replicated')#replications = (2,2,2))
# print 'Local surround = ', sur
# sys.exit()
print_and_log(
'I can suggest you '+str (len(sur[0]) )+' end positions. The distances to them are : '+str(np.round(sur[3], 2) )+' A\n ',
'They are all', type_atom_to_move, 'atoms', important = 'y')
print_and_log('Choosing the closest position as end', important = 'n')
neb_config = 1 #cause the first item in sur is moving atom itself
x_del = sur[0][neb_config]
i_del = st.find_atom_num_by_xcart(x_del)
print_and_log('Making vacancy at end position for starting configuration', important = 'n')
print_and_log( 'number of atom to delete = ', i_del)
# print st.magmom
st1 = st.del_atom(i_del)
# print st1.magmom
print_and_log('Making vacancy at start position for final configuration', important = 'n')
st2 = st.mov_atoms(i_m, x_del) # i_m and sur[0][neb_config] should coincide
st2 = st2.del_atom(i_del) # these two steps provide the same order
name_suffix += el_num_suffix+'v'+str(neb_config)
write_xyz(st1, file_name = st1.name+'_start')# replications = (2,2,2))
write_xyz(st2, file_name = st2.name+'_end')# replications = (2,2,2))
# sys.exit()
# sys.exit()
""" Determining magnetic moments """
if varset[ise_new].vasp_params['ISPIN'] == 2:
print_and_log('Magnetic calculation detected. Preparing spin modifications ...', imp = 'y')
cl_test = CalculationVasp(varset[ise_new])
cl_test.init = st1
# print 'asdfsdfasdfsadfsadf', st1.magmom
if inherit_magmom and hasattr(st, 'magmom') and st.magmom and any(st.magmom):
print_and_log('inherit_magmom=True: You have chosen MAGMOM from provided structure', imp = 'y')
name_suffix+='mp' #Magmom from Previous
else:
cl_test.init.magmom = None
print_and_log('inherit_magmom=False or no magmom in input structure : MAGMOM will be determined from set', imp = 'y')
name_suffix+='ms' #Magmom from Set
cl_test.actualize_set() #find magmom for current structure
st1.magmom = copy.deepcopy(cl_test.init.magmom)
st2.magmom = copy.deepcopy(cl_test.init.magmom)
# sys.exit()
# print_and_log('The magnetic moments from set:')
# print cl_test.init.magmom
#checking for closest atoms now only for Fe, Mn, Ni, Co
sur = local_surrounding(x_m, st1, n_neighbours = 3, control = 'atoms',
periodic = True, only_elements = header.TRANSITION_ELEMENTS)
dist = np.array(sur[3]).round(2)
numb = np.array(sur[2])
a = zip(numb, dist )
# a= np.array(a)
# print a[1]
# a = np.apply_along_axis(np.unique, 1, a)
# print a
def unique_by_key(elements, key=None):
if key is None:
# no key: the whole element must be unique
key = lambda e: e
return list ( {key(el): el for el in elements}.values() )
# print a
mag_atoms_dists = unique_by_key(a, key=itemgetter(1))
# print (mag_atoms_dists)
# a = unique_by_key(a, key=itemgetter(1))
print_and_log( 'I change spin for the following atoms:\ni atom dist\n', np.round(mag_atoms_dists, 2) , imp = 'y' )
# print 'I have found closest Fe atoms'
muls = [(1.2, 0.6), (0.6, 1.2)]
mag_moments_variants = []
for mm in muls:
mags = copy.deepcopy(cl_test.init.magmom)
# print mags
for a, m in zip(mag_atoms_dists, mm):
# print t[1]
mags[a[0]] = mags[a[0]]*m
mag_moments_variants.append(mags)
print_and_log( 'The list of possible mag_moments:', imp = 'y' )
for i, mag in enumerate(mag_moments_variants):
print_and_log( i, mag)
print_and_log( 'Please use *mag_config* arg to choose desired config' , imp = 'y' )
if mag_config != None:
st1.magmom = copy.deepcopy(mag_moments_variants[mag_config])
st2.magmom = copy.deepcopy(mag_moments_variants[mag_config])
name_suffix+='m'+str(mag_config)
print_and_log('You have chosen mag configuration #',mag_config,imp = 'y')
else:
print_and_log('Non-magnetic calculation continue ...')
"""3. Add to struct_des, create geo files, check set, add_loop """
if starting_calc:
it = starting_calc.id[0]
it_new = it+'v'+str(starting_calc.id[2])+'.'+name_suffix
if not it_new_folder:
it_new_folder = struct_des[it].sfolder+'/neb/'
obtained_from = str(starting_calc.id)
if not ise_new:
print_and_log('I will run add_loop() using the same set', important = 'Y')
ise_new = cl.id[1]
elif st:
if not it_new:
printlog('Error! please provide *it_new* - name for your calculation', important = 'Y')
it = None
it_new+='.'+name_suffix
obtained_from = st.name
if not ise_new:
printlog('Error! please provide *ise_new*', important = 'Y')
if not it_new_folder:
printlog('Error! please provide *it_new_folder* - folder for your new calculation', important = 'Y')
if it_new not in struct_des:
add_des(struct_des, it_new, it_new_folder, 'Automatically created and added from '+obtained_from )
print_and_log('Creating geo files for starting and final configurations (versions 1 and 2) ', important = 'y')
# if starting_calc:
# cl = copy.deepcopy(starting_calc)
# else:
cl = CalculationVasp()
#write start position
struct_des[it_new].x_m_ion_start = x_m
struct_des[it_new].xr_m_ion_start = xcart2xred([x_m], st1.rprimd)[0]
cl.end = st1
ver_new = 1
cl.version = ver_new
cl.path["input_geo"] = header.geo_folder + struct_des[it_new].sfolder + '/' + \
it_new+"/"+it_new+'.auto_created_starting_position_for_neb_'+search_type+'.'+str(ver_new)+'.'+'geo'
cl.write_siman_geo(geotype = 'end', description = 'Starting conf. for neb from '+obtained_from, override = True)
#write final position
struct_des[it_new].x_m_ion_final = x_del
struct_des[it_new].xr_m_ion_final = xcart2xred([x_del], st2.rprimd)[0]
cl.end = st2
ver_new = 2
cl.version = ver_new
cl.path["input_geo"] = header.geo_folder + struct_des[it_new].sfolder + '/' + \
it_new+"/"+it_new+'.auto_created_final_position_for_neb_'+search_type+'.'+str(ver_new)+'.'+'geo'
cl.write_siman_geo(geotype = 'end', description = 'Final conf. for neb from '+obtained_from, override = True)
#prepare calculations
#Check if nebmake is avail
# if int(runBash('ssh '+cluster_address+' test -e '+project_path_cluster+'/tools/vts/nebmake.pl; echo $?') ):
# ''
# print_and_log('Please upload vtsttools to ',cluster_address, project_path_cluster+'/tools/vts/')
# raise RuntimeError
# copy_to_server(path_to_wrapper+'/vtstscripts/nebmake.pl', to = project_path_cluster+'/tools/', addr = cluster_address)
# if int(runBash('ssh '+cluster_address+' test -e '+project_path_cluster+'/tools/Vasp.pm; echo $?') ):
# copy_to_server(path_to_wrapper+'/vtstscripts/Vasp.pm', to = project_path_cluster+'/tools/', addr = cluster_address)
inherit_ngkpt(it_new, it, varset[ise_new])
add_loop(it_new, ise_new, verlist = [1,2], up = up, calc_method = calc_method, savefile = 'ov', inherit_option = inherit_option, n_neb_images = images, corenum = corenum, run =run )
if upload_vts:
siman_dir = os.path.dirname(__file__)
# print(upload_vts)
push_to_server([siman_dir+'/cluster_tools/nebmake.pl', siman_dir+'/cluster_tools/Vasp.pm'], to = header.cluster_home+'/tools/vts', addr = header.cluster_address)
else:
print_and_log('Please be sure that vtsttools are at',header.cluster_address, header.cluster_home+'/tools/vts/', imp = 'Y')
return it_new