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DPTI
latest
Contents:
Install DPTI
Getting Started
Command line interface
DPTI API
Examples
Phase Diagram of Water
Project details
Authors
DPTI
Index
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Index
A
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B
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C
|
D
|
E
|
F
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G
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H
|
I
|
J
|
L
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M
|
N
|
P
|
R
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S
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T
|
U
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W
A
add_bonds() (in module dpti.lib.water)
add_module_subparsers() (in module dpti.equi)
(in module dpti.gdi)
(in module dpti.hti)
(in module dpti.hti_ice)
(in module dpti.hti_liq)
(in module dpti.hti_water)
(in module dpti.mti)
(in module dpti.ti)
(in module dpti.ti_water)
add_subparsers() (in module dpti.equi)
(in module dpti.hti_ice)
(in module dpti.hti_water)
(in module dpti.mti)
(in module dpti.ti_water)
B
block_avg() (in module dpti.lib.utils)
block_call() (dpti.lib.RemoteJob.RemoteJob method)
block_checkcall() (dpti.lib.RemoteJob.RemoteJob method)
box2dumpbox() (in module dpti.lib.dump)
box2lmpbox() (in module dpti.lib.lmp)
C
check_status() (dpti.lib.RemoteJob.CloudMachineJob method)
(dpti.lib.RemoteJob.PBSJob method)
(dpti.lib.RemoteJob.SlurmJob method)
clean() (dpti.lib.RemoteJob.RemoteJob method)
close() (dpti.lib.RemoteJob.SSHSession method)
CloudMachineJob (class in dpti.lib.RemoteJob)
compute_bonds() (in module dpti.lib.water)
compute_ideal_mol() (in module dpti.hti_water)
compute_lambda() (in module dpti.einstein)
compute_nrefine() (in module dpti.lib.utils)
compute_spring() (in module dpti.einstein)
compute_task() (in module dpti.hti)
(in module dpti.hti_liq)
(in module dpti.ti)
copy_file_list() (in module dpti.lib.utils)
create_dict_not_empty_key() (in module dpti.lib.utils)
create_loop_dag() (dpti.dags.dp_ti_gdi.GDIDAGFactory method)
create_main_dag() (dpti.dags.dp_ti_gdi.GDIDAGFactory method)
create_parser() (in module dpti.main)
create_path() (in module dpti.lib.utils)
cvt_conf() (in module dpti.lib.utils)
D
dagargs (dpti.dags.dp_ti_gdi.GDIDAGFactory attribute)
default_args (dpti.dags.dp_ti_gdi.GDIDAGFactory attribute)
dist_via_oh_list() (in module dpti.lib.water)
download() (dpti.lib.RemoteJob.RemoteJob method)
dpti
module
dpti.dags
module
dpti.dags.dp_ti_gdi
module
dpti.dags.utils
module
dpti.einstein
module
dpti.equi
module
dpti.gdi
module
dpti.hti
module
dpti.hti_ice
module
dpti.hti_liq
module
dpti.hti_water
module
dpti.lib
module
dpti.lib.dump
module
dpti.lib.lammps
module
dpti.lib.lmp
module
dpti.lib.RemoteJob
module
dpti.lib.utils
module
dpti.lib.vasp
module
dpti.lib.water
module
dpti.main
module
dpti.mti
module
dpti.old_equi
module
dpti.ti
module
dpti.ti_water
module
dumpbox2box() (in module dpti.lib.dump)
E
exec_args() (in module dpti.equi)
(in module dpti.hti_ice)
(in module dpti.hti_water)
(in module dpti.mti)
(in module dpti.ti_water)
extract() (in module dpti.equi)
(in module dpti.old_equi)
F
finished (dpti.lib.RemoteJob.JobStatus attribute)
free_energy() (in module dpti.einstein)
frenkel() (in module dpti.einstein)
from_system_data() (in module dpti.lib.lmp)
G
gdi_main_loop() (in module dpti.gdi)
GDIDAGFactory (class in dpti.dags.dp_ti_gdi)
GDIWorkflow (class in dpti.dags.dp_ti_gdi)
gen_equi_dump_settings() (in module dpti.equi)
gen_equi_ensemble_settings() (in module dpti.equi)
gen_equi_force_field() (in module dpti.equi)
gen_equi_header() (in module dpti.equi)
gen_equi_lammps_input() (in module dpti.equi)
gen_equi_thermo_settings() (in module dpti.equi)
get_atoms() (in module dpti.lib.lmp)
get_atype() (in module dpti.lib.dump)
(in module dpti.lib.lmp)
get_dag_run_state() (dpti.dags.dp_ti_gdi.GDIWorkflow method)
get_dumpbox() (in module dpti.lib.dump)
get_empty_submission() (in module dpti.dags.utils)
get_file_md5() (in module dpti.lib.utils)
get_first_matched_key_from_dict() (in module dpti.lib.utils)
get_id() (in module dpti.lib.lmp)
get_job_root() (dpti.lib.RemoteJob.RemoteJob method)
get_last_dump() (in module dpti.lib.lammps)
get_lmpbox() (in module dpti.lib.lmp)
get_natoms() (in module dpti.lib.dump)
(in module dpti.lib.lammps)
(in module dpti.lib.lmp)
get_natoms_vec() (in module dpti.lib.dump)
(in module dpti.lib.lmp)
get_natomtypes() (in module dpti.lib.dump)
(in module dpti.lib.lmp)
get_posi() (in module dpti.lib.dump)
(in module dpti.lib.lmp)
get_session_root() (dpti.lib.RemoteJob.SSHSession method)
get_ssh_client() (dpti.lib.RemoteJob.SSHSession method)
get_task_file_abspath() (in module dpti.lib.utils)
get_thermo() (in module dpti.lib.lammps)
get_thermo_old() (in module dpti.lib.lammps)
GibbsDuhemFunc (class in dpti.gdi)
H
handle_compute() (in module dpti.equi)
(in module dpti.hti)
(in module dpti.hti_ice)
(in module dpti.hti_liq)
(in module dpti.hti_water)
(in module dpti.mti)
(in module dpti.ti)
(in module dpti.ti_water)
handle_extract() (in module dpti.equi)
handle_gdi() (in module dpti.gdi)
handle_gen() (in module dpti.equi)
(in module dpti.hti)
(in module dpti.hti_ice)
(in module dpti.hti_liq)
(in module dpti.hti_water)
(in module dpti.mti)
(in module dpti.ti)
(in module dpti.ti_water)
handle_refine() (in module dpti.hti_ice)
(in module dpti.hti_water)
(in module dpti.ti)
(in module dpti.ti_water)
handle_run() (in module dpti.equi)
(in module dpti.hti)
(in module dpti.hti_ice)
(in module dpti.hti_liq)
(in module dpti.hti_water)
(in module dpti.mti)
(in module dpti.ti)
(in module dpti.ti_water)
handle_stat_bond() (in module dpti.equi)
hti_phase_trans_analyze() (in module dpti.hti)
I
ideal_gas_fe() (in module dpti.einstein)
integrate() (in module dpti.lib.utils)
integrate_range() (in module dpti.lib.utils)
integrate_range_hti() (in module dpti.lib.utils)
integrate_range_simpson() (in module dpti.lib.utils)
integrate_range_trapezoidal() (in module dpti.lib.utils)
integrate_simpson() (in module dpti.lib.utils)
integrate_simpson_nonuniform() (in module dpti.lib.utils)
integrate_sys_err() (in module dpti.lib.utils)
integrate_sys_err_simpson() (in module dpti.lib.utils)
integrate_sys_err_trapezoidal() (in module dpti.lib.utils)
integrate_trapezoidal() (in module dpti.lib.utils)
interval_sys_err_trapezoidal() (in module dpti.lib.utils)
J
JobStatus (class in dpti.lib.RemoteJob)
L
link_file_in_dict() (in module dpti.lib.utils)
lmpbox2box() (in module dpti.lib.lmp)
M
main() (in module dpti.main)
make_dpdt() (in module dpti.gdi)
make_iter_name() (in module dpti.hti)
(in module dpti.hti_liq)
(in module dpti.lib.utils)
(in module dpti.ti)
make_task() (in module dpti.equi)
(in module dpti.old_equi)
make_tasks() (in module dpti.hti)
(in module dpti.hti_liq)
(in module dpti.hti_water)
(in module dpti.mti)
(in module dpti.ti)
min_ho() (in module dpti.lib.water)
min_oh_list() (in module dpti.lib.water)
min_oho() (in module dpti.lib.water)
min_oo() (in module dpti.lib.water)
module
dpti
dpti.dags
dpti.dags.dp_ti_gdi
dpti.dags.utils
dpti.einstein
dpti.equi
dpti.gdi
dpti.hti
dpti.hti_ice
dpti.hti_liq
dpti.hti_water
dpti.lib
dpti.lib.dump
dpti.lib.lammps
dpti.lib.lmp
dpti.lib.RemoteJob
dpti.lib.utils
dpti.lib.vasp
dpti.lib.water
dpti.main
dpti.mti
dpti.old_equi
dpti.ti
dpti.ti_water
N
npt_equi_conf() (in module dpti.equi)
(in module dpti.old_equi)
P
parse_seq() (in module dpti.lib.utils)
parse_seq_ginv() (in module dpti.ti)
PBSJob (class in dpti.lib.RemoteJob)
perturb_xz() (in module dpti.lib.vasp)
poscar_natoms() (in module dpti.lib.vasp)
poscar_scale() (in module dpti.lib.vasp)
poscar_vol() (in module dpti.lib.vasp)
posi_diff() (in module dpti.lib.water)
posi_shift() (in module dpti.lib.water)
post_task() (in module dpti.equi)
(in module dpti.old_equi)
post_tasks() (in module dpti.hti)
(in module dpti.hti_liq)
(in module dpti.hti_water)
(in module dpti.mti)
(in module dpti.ti)
post_tasks_mbar() (in module dpti.ti)
print_thermo_info() (in module dpti.hti)
R
reciprocal_box() (in module dpti.lib.vasp)
refine_task() (in module dpti.hti)
(in module dpti.ti)
refine_tasks() (in module dpti.hti_water)
regulate_poscar() (in module dpti.lib.vasp)
relative_link_file() (in module dpti.lib.utils)
RemoteJob (class in dpti.lib.RemoteJob)
run_task() (in module dpti.equi)
(in module dpti.hti)
(in module dpti.mti)
(in module dpti.ti)
running (dpti.lib.RemoteJob.JobStatus attribute)
S
SlurmJob (class in dpti.lib.RemoteJob)
sort_poscar() (in module dpti.lib.vasp)
split_traj() (in module dpti.lib.dump)
spring_inte() (in module dpti.hti_water)
SSHSession (class in dpti.lib.RemoteJob)
submit() (dpti.lib.RemoteJob.CloudMachineJob method)
(dpti.lib.RemoteJob.PBSJob method)
(dpti.lib.RemoteJob.SlurmJob method)
system_data() (in module dpti.lib.dump)
(in module dpti.lib.lmp)
T
terminated (dpti.lib.RemoteJob.JobStatus attribute)
to_system_data() (in module dpti.lib.lmp)
trigger_loop() (dpti.dags.dp_ti_gdi.GDIWorkflow method)
U
unknow (dpti.lib.RemoteJob.JobStatus attribute)
unsubmitted (dpti.lib.RemoteJob.JobStatus attribute)
upload() (dpti.lib.RemoteJob.RemoteJob method)
W
wait_until_end() (dpti.dags.dp_ti_gdi.GDIWorkflow method)
waiting (dpti.lib.RemoteJob.JobStatus attribute)
water_bond() (in module dpti.equi)
(in module dpti.old_equi)
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