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schema: '2.0'
stages:
SmilesToAtoms:
cmd: zntrack run ipsuite.nodes.SmilesToAtoms --name SmilesToAtoms
params:
params.yaml:
SmilesToAtoms:
cell:
optimizer: UFF
seed: 1234
smiles: CS(=O)C
outs:
- path: nodes/SmilesToAtoms/atoms.h5
hash: md5
md5: a03709d593daf29f29bab8159bde4145
size: 27968
- path: nodes/SmilesToAtoms/molecule.png
hash: md5
md5: beb2db71f51b3ceeb4f5cbf9dce9620a
size: 5822
- path: nodes/SmilesToAtoms/node-meta.json
hash: md5
md5: 3bba4361434abe7e7bfd75844b976dce
size: 48
Packmol:
cmd: zntrack run ipsuite.nodes.Packmol --name Packmol
deps:
- path: nodes/SmilesToAtoms/atoms.h5
hash: md5
md5: a03709d593daf29f29bab8159bde4145
size: 27968
- path: nodes/SmilesToAtoms/molecule.png
hash: md5
md5: beb2db71f51b3ceeb4f5cbf9dce9620a
size: 5822
- path: nodes/SmilesToAtoms/node-meta.json
hash: md5
md5: 3bba4361434abe7e7bfd75844b976dce
size: 48
params:
params.yaml:
Packmol:
box:
count:
- 38
data_ids:
density: 1095.2
tolerance: 2.0
outs:
- path: nodes/Packmol/atoms.h5
hash: md5
md5: c8d2c5d5bc5a0010a21d9f299e99a1bf
size: 40128
- path: nodes/Packmol/node-meta.json
hash: md5
md5: 0ac82bdd2c7215d02c98642b87df3d1f
size: 48
- path: nodes/Packmol/packmol
hash: md5
md5: 94bf0223080c635910a3d5d8ae456c46.dir
size: 22174
nfiles: 3
CP2KSinglePoint:
cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name CP2KSinglePoint
deps:
- path: BASIS_MOLOPT
hash: md5
md5: 4e877f2fa6a2b401ae1516a48f977f2b
size: 126074
- path: GTH_POTENTIALS
hash: md5
md5: 39f14f5181cb73cf1f7aec6d838f3fe5
size: 108689
- path: dftd3.dat
hash: md5
md5: 88745bcc951a4bcdccc4d6bcfa78d105
size: 1959318
- path: nodes/Packmol/atoms.h5
hash: md5
md5: c8d2c5d5bc5a0010a21d9f299e99a1bf
size: 40128
- path: nodes/Packmol/node-meta.json
hash: md5
md5: 0ac82bdd2c7215d02c98642b87df3d1f
size: 48
- path: nodes/Packmol/packmol
hash: md5
md5: 94bf0223080c635910a3d5d8ae456c46.dir
size: 22174
nfiles: 3
params:
cp2k.yaml:
force_eval:
method: quickstep
DFT:
mgrid:
cutoff: 600.0
rel_cutoff: 80.0
ngrids: 5
QS:
eps_filter_matrix: 0.0
eps_pgf_orb: 0.0001
SCF:
scf_guess: restart
max_scf: 100
eps_scf: 1e-06
OT:
minimizer: diis
preconditioner: full_single_inverse
outer_scf:
max_scf: 100
eps_scf: 1e-06
print:
restart:
each:
QS_SCF: 0
XC:
xc_functional:
_: BLYP
vdw_potential:
pair_potential:
type: DFTD3
parameter_file_name: dftd3.dat
reference_functional: BLYP
r_cutoff: 18
potential_type: pair_potential
basis_set_file_name: BASIS_MOLOPT
potential_file_name: GTH_POTENTIALS
subsys:
kind:
O:
basis_set: TZV2P-MOLOPT-GTH-q6
potential: GTH-BLYP-q6
C:
basis_set: TZV2P-MOLOPT-GTH-q4
potential: GTH-BLYP-q4
H:
basis_set: TZV2P-MOLOPT-GTH-q1
potential: GTH-BLYP-q1
S:
basis_set: TZV2P-MOLOPT-GTH-q6
potential: GTH-BLYP-q6
outs:
- path: nodes/CP2KSinglePoint/atoms.h5
hash: md5
md5: 9697c746c6f69d428bd2f5a5b7979666
size: 61928
- path: nodes/CP2KSinglePoint/cp2k
hash: md5
md5: fb7bfe3b3264befe3419725f830a8775.dir
size: 21603140
nfiles: 3
- path: nodes/CP2KSinglePoint/node-meta.json
hash: md5
md5: 63df96639d4fa5cd5d2b3bf3d4671e3a
size: 48
ASEGeoOpt:
cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name ASEGeoOpt
deps:
- path: nodes/CP2KSinglePoint/atoms.h5
hash: md5
md5: 9697c746c6f69d428bd2f5a5b7979666
size: 61928
- path: nodes/CP2KSinglePoint/cp2k
hash: md5
md5: fb7bfe3b3264befe3419725f830a8775.dir
size: 21603140
nfiles: 3
- path: nodes/CP2KSinglePoint/node-meta.json
hash: md5
md5: 63df96639d4fa5cd5d2b3bf3d4671e3a
size: 48
- path: nodes/Packmol/atoms.h5
hash: md5
md5: c8d2c5d5bc5a0010a21d9f299e99a1bf
size: 40128
- path: nodes/Packmol/node-meta.json
hash: md5
md5: 0ac82bdd2c7215d02c98642b87df3d1f
size: 48
- path: nodes/Packmol/packmol
hash: md5
md5: 94bf0223080c635910a3d5d8ae456c46.dir
size: 22174
nfiles: 3
params:
params.yaml:
ASEGeoOpt:
data_id: 0
dump_rate: 1000
init_kwargs: {}
optimizer: BFGS
repeat:
- 1
- 1
- 1
run_kwargs:
fmax: 0.5
outs:
- path: nodes/ASEGeoOpt/model_outs
hash: md5
md5: 55a17d4cf10898236beac4f2d757f2b4.dir
size: 89601466
nfiles: 7
- path: nodes/ASEGeoOpt/node-meta.json
hash: md5
md5: 336193404ed866dfebe5a4c56f8ef2f8
size: 48
- path: nodes/ASEGeoOpt/trajectory.h5
hash: md5
md5: ea5b960f96c3f1f8cd9328fb1ea918f5
size: 1410008
ConfigurationSelection:
cmd: zntrack run ipsuite.nodes.RandomSelection --name ConfigurationSelection
deps:
- path: nodes/ASEGeoOpt/model_outs
hash: md5
md5: 55a17d4cf10898236beac4f2d757f2b4.dir
size: 89601466
nfiles: 7
- path: nodes/ASEGeoOpt/node-meta.json
hash: md5
md5: 336193404ed866dfebe5a4c56f8ef2f8
size: 48
- path: nodes/ASEGeoOpt/trajectory.h5
hash: md5
md5: ea5b960f96c3f1f8cd9328fb1ea918f5
size: 1410008
params:
params.yaml:
ConfigurationSelection:
n_configurations: 20
seed: 1234
outs:
- path: nodes/ConfigurationSelection/node-meta.json
hash: md5
md5: e02f404ac3e88e9751f36ae274e585ad
size: 48
- path: nodes/ConfigurationSelection/selected_configurations.json
hash: md5
md5: c178596e3994fcacb257d392dbd0ba6f
size: 264
MLModel:
cmd: zntrack run ipsuite.nodes.Apax --name MLModel
deps:
- path: nodes/ConfigurationSelection/_hash.json
hash: md5
md5: a19bbb048dcabf8231cdcafef66e4fa2
size: 38
- path: nodes/ConfigurationSelection/node-meta.json
hash: md5
md5: e02f404ac3e88e9751f36ae274e585ad
size: 48
- path: nodes/ConfigurationSelection/selected_configurations.json
hash: md5
md5: c178596e3994fcacb257d392dbd0ba6f
size: 264
params:
params.yaml:
MLModel:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
config/apax_1.yaml:
data:
batch_size: 5
scale_method: per_element_force_rms_scale
shift_method: per_element_regression_shift
shift_options:
energy_regularisation: 1.0
valid_batch_size: 20
loss:
- name: energy
- name: forces
weight: 4.0
metrics:
- name: energy
reductions:
- mae
- name: forces
reductions:
- mae
- mse
model:
b_init: normal
calc_stress: true
descriptor_dtype: fp32
emb_init: uniform
n_basis: 7
n_radial: 5
nn:
- 512
- 512
r_max: 5.5
r_min: 0.5
readout_dtype: fp32
scale_shift_dtype: fp32
use_zbl: true
n_epochs: 1024
optimizer:
emb_lr: 0.01
nn_lr: 0.005
opt_name: adam
scale_lr: 0.001
shift_lr: 0.05
zbl_lr: 0.001
seed: 1
outs:
- path: nodes/MLModel/apax_model
hash: md5
md5: 7dde1dc736b93a1513dbc698f64d0be8.dir
size: 42276141
nfiles: 5
- path: nodes/MLModel/log.csv
hash: md5
md5: 64b48dabf0a45bc090294d7610f2eed5
size: 184876
- path: nodes/MLModel/metrics.json
hash: md5
md5: 301eb047a9d18d918c4c4edde3e85064
size: 392
- path: nodes/MLModel/node-meta.json
hash: md5
md5: 655731bb6916be51f08fbe80e338c603
size: 48
- path: nodes/MLModel/train.log
hash: md5
md5: 30b0a7c6fe3e4413f4a25a824acec52d
size: 19
- path: nodes/MLModel/train_atoms.extxyz
hash: md5
md5: 937668c4364b134291034ea22ae32063
size: 1691982
- path: nodes/MLModel/val_atoms.extxyz
hash: md5
md5: e37b58e8a1eb243fff3c5b51e2aac2f4
size: 805717
Prediction:
cmd: zntrack run ipsuite.nodes.Prediction --name Prediction
deps:
- path: nodes/CP2KSinglePoint_2/atoms.h5
hash: md5
md5: d9c0cf5c7d0be8655d33c11cc7c60809
size: 198176
- path: nodes/CP2KSinglePoint_2/cp2k
hash: md5
md5: c2c8da9032b091d3b04cbb826113c476.dir
size: 21857732
nfiles: 3
- path: nodes/CP2KSinglePoint_2/node-meta.json
hash: md5
md5: fd959a90df3dc93cc7a09d7c65539a1a
size: 48
- path: nodes/ConfigurationSelection/_hash.json
hash: md5
md5: a19bbb048dcabf8231cdcafef66e4fa2
size: 38
- path: nodes/ConfigurationSelection/node-meta.json
hash: md5
md5: e02f404ac3e88e9751f36ae274e585ad
size: 48
- path: nodes/ConfigurationSelection/selected_configurations.json
hash: md5
md5: c178596e3994fcacb257d392dbd0ba6f
size: 264
- path: nodes/EnsembleModel_1/node-meta.json
hash: md5
md5: bb96df8958e6d9b3085a8d59a9381a5e
size: 48
- path: nodes/EnsembleModel_1/uuid.json
hash: md5
md5: cd83c9e2137e87d2b11fa3e2b52ff12a
size: 38
outs:
- path: nodes/Prediction/atoms.h5
hash: md5
md5: 415afaa77ff3e0d6b574a49ab28b4e69
size: 1154760
- path: nodes/Prediction/node-meta.json
hash: md5
md5: e005d3782ecd28acab273ac98311302e
size: 48
PredictionMetrics:
cmd: zntrack run ipsuite.nodes.PredictionMetrics --name PredictionMetrics
deps:
- path: nodes/Prediction/atoms.h5
hash: md5
md5: 415afaa77ff3e0d6b574a49ab28b4e69
size: 1154760
- path: nodes/Prediction/node-meta.json
hash: md5
md5: e005d3782ecd28acab273ac98311302e
size: 48
outs:
- path: nodes/PredictionMetrics/deviat_stress.json
hash: md5
md5: 99914b932bd37a50b983c5e7c90ae93b
size: 2
- path: nodes/PredictionMetrics/energy.json
hash: md5
md5: d1f39f69807ecd3871f1eff32698cf96
size: 158
- path: nodes/PredictionMetrics/energy_df.csv
hash: md5
md5: 06c9bd4fcf9c9128325ae92650c6822b
size: 993
- path: nodes/PredictionMetrics/forces.json
hash: md5
md5: 20e7a334b2e378b2f32a1698e2a1d3e4
size: 164
- path: nodes/PredictionMetrics/forces_df.csv
hash: md5
md5: d6ea47603202adff9d93e70b46a9ad20
size: 1512109
- path: nodes/PredictionMetrics/hydro_stress.json
hash: md5
md5: 99914b932bd37a50b983c5e7c90ae93b
size: 2
- path: nodes/PredictionMetrics/node-meta.json
hash: md5
md5: ac81e458464243852c96ec37077549ab
size: 48
- path: nodes/PredictionMetrics/plots
hash: md5
md5: 47c7597d09842cb8f3349f9acaa1d217.dir
size: 121431
nfiles: 2
- path: nodes/PredictionMetrics/stress.json
hash: md5
md5: 99914b932bd37a50b983c5e7c90ae93b
size: 2
- path: nodes/PredictionMetrics/stress_deviatoric_df.csv
hash: md5
md5: a227d42afbcc590b4e949075cde4a5b6
size: 3
- path: nodes/PredictionMetrics/stress_df.csv
hash: md5
md5: a227d42afbcc590b4e949075cde4a5b6
size: 3
- path: nodes/PredictionMetrics/stress_hydrostatic_df.csv
hash: md5
md5: a227d42afbcc590b4e949075cde4a5b6
size: 3
MLModel_1:
cmd: zntrack run ipsuite.nodes.Apax --name MLModel_1
deps:
- path: nodes/ConfigurationSelection/_hash.json
hash: md5
md5: a19bbb048dcabf8231cdcafef66e4fa2
size: 38
- path: nodes/ConfigurationSelection/node-meta.json
hash: md5
md5: e02f404ac3e88e9751f36ae274e585ad
size: 48
- path: nodes/ConfigurationSelection/selected_configurations.json
hash: md5
md5: c178596e3994fcacb257d392dbd0ba6f
size: 264
params:
params.yaml:
MLModel_1:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
config/apax_2.yaml:
data:
batch_size: 5
scale_method: per_element_force_rms_scale
shift_method: per_element_regression_shift
shift_options:
energy_regularisation: 1.0
valid_batch_size: 20
loss:
- name: energy
- name: forces
weight: 4.0
metrics:
- name: energy
reductions:
- mae
- name: forces
reductions:
- mae
- mse
model:
b_init: normal
calc_stress: true
descriptor_dtype: fp32
emb_init: uniform
n_basis: 7
n_radial: 5
nn:
- 512
- 512
r_max: 5.5
r_min: 0.5
readout_dtype: fp32
scale_shift_dtype: fp32
use_zbl: true
n_epochs: 1024
optimizer:
emb_lr: 0.01
nn_lr: 0.005
opt_name: adam
scale_lr: 0.001
shift_lr: 0.05
zbl_lr: 0.001
seed: 2
outs:
- path: nodes/MLModel_1/apax_model
hash: md5
md5: 4383ea74ac7f92ecf0bffac9fb96ab6f.dir
size: 42276147
nfiles: 5
- path: nodes/MLModel_1/log.csv
hash: md5
md5: f3368b64e26ad343ad8087b149388249
size: 184836
- path: nodes/MLModel_1/metrics.json
hash: md5
md5: d7b2e32019e16187d172e5963a1cb41b
size: 391
- path: nodes/MLModel_1/node-meta.json
hash: md5
md5: fafa2c3374c39f02589491b8c7d70a89
size: 48
- path: nodes/MLModel_1/train.log
hash: md5
md5: 30b0a7c6fe3e4413f4a25a824acec52d
size: 19
- path: nodes/MLModel_1/train_atoms.extxyz
hash: md5
md5: 937668c4364b134291034ea22ae32063
size: 1691982
- path: nodes/MLModel_1/val_atoms.extxyz
hash: md5
md5: e37b58e8a1eb243fff3c5b51e2aac2f4
size: 805717
EnsembleModel:
cmd: zntrack run ipsuite.nodes.EnsembleModel --name EnsembleModel
deps:
- path: nodes/MLModel/apax_model
hash: md5
md5: 7dde1dc736b93a1513dbc698f64d0be8.dir
size: 42276141
nfiles: 5
- path: nodes/MLModel/log.csv
hash: md5
md5: 64b48dabf0a45bc090294d7610f2eed5
size: 184876
- path: nodes/MLModel/metrics.json
hash: md5
md5: 301eb047a9d18d918c4c4edde3e85064
size: 392
- path: nodes/MLModel/node-meta.json
hash: md5
md5: 655731bb6916be51f08fbe80e338c603
size: 48
- path: nodes/MLModel/train.log
hash: md5
md5: 30b0a7c6fe3e4413f4a25a824acec52d
size: 19
- path: nodes/MLModel/train_atoms.extxyz
hash: md5
md5: 937668c4364b134291034ea22ae32063
size: 1691982
- path: nodes/MLModel/val_atoms.extxyz
hash: md5
md5: e37b58e8a1eb243fff3c5b51e2aac2f4
size: 805717
- path: nodes/MLModel_1/apax_model
hash: md5
md5: 4383ea74ac7f92ecf0bffac9fb96ab6f.dir
size: 42276147
nfiles: 5
- path: nodes/MLModel_1/log.csv
hash: md5
md5: f3368b64e26ad343ad8087b149388249
size: 184836
- path: nodes/MLModel_1/metrics.json
hash: md5
md5: d7b2e32019e16187d172e5963a1cb41b
size: 391
- path: nodes/MLModel_1/node-meta.json
hash: md5
md5: fafa2c3374c39f02589491b8c7d70a89
size: 48
- path: nodes/MLModel_1/train.log
hash: md5
md5: 30b0a7c6fe3e4413f4a25a824acec52d
size: 19
- path: nodes/MLModel_1/train_atoms.extxyz
hash: md5
md5: 937668c4364b134291034ea22ae32063
size: 1691982
- path: nodes/MLModel_1/val_atoms.extxyz
hash: md5
md5: e37b58e8a1eb243fff3c5b51e2aac2f4
size: 805717
outs:
- path: nodes/EnsembleModel/node-meta.json
hash: md5
md5: c8e4c20325a04ff93710f45207a21688
size: 48
- path: nodes/EnsembleModel/uuid.json
hash: md5
md5: ca3119bc05c33d424c8b4e4121fd6dda
size: 38
ASEMD_thermostat:
cmd: zntrack run ipsuite.nodes.LangevinThermostat --name ASEMD_thermostat --meta-only
params:
params.yaml:
ASEMD_thermostat:
friction: 0.01
temperature: 300
time_step: 0.5
zntrack.json:
ASEMD.thermostat:
_type: zntrack.Node
value:
module: ipsuite.nodes
cls: LangevinThermostat
name: ASEMD_thermostat
remote:
rev:
outs:
- path: nodes/ASEMD_thermostat/node-meta.json
hash: md5
md5: 763f00dc3511309efe3ce3ae595d44e8
size: 48
ASEMD_checker_list_0:
cmd: zntrack run ipsuite.nodes.ThresholdCheck --name ASEMD_checker_list_0 --meta-only
params:
params.yaml:
ASEMD_checker_list_0:
larger_only: true
max_std:
max_value: 2.0
minimum_window_size: 1
value: energy_uncertainty
window_size: 500
zntrack.json:
ASEMD.checker_list:
- _type: zntrack.Node
value:
module: ipsuite.nodes
cls: ThresholdCheck
name: ASEMD_checker_list_0
remote:
rev:
outs:
- path: nodes/ASEMD_checker_list_0/node-meta.json
hash: md5
md5: a37a3356b5af8f64a9d69ec8f56ca7ed
size: 48
ASEMD:
cmd: zntrack run ipsuite.nodes.ASEMD --name ASEMD
deps:
- path: nodes/ASEGeoOpt/model_outs
hash: md5
md5: 55a17d4cf10898236beac4f2d757f2b4.dir
size: 89601466
nfiles: 7
- path: nodes/ASEGeoOpt/node-meta.json
hash: md5
md5: 336193404ed866dfebe5a4c56f8ef2f8
size: 48
- path: nodes/ASEGeoOpt/trajectory.h5
hash: md5
md5: ea5b960f96c3f1f8cd9328fb1ea918f5
size: 1410008
- path: nodes/ASEMD_checker_list_0/node-meta.json
hash: md5
md5: a37a3356b5af8f64a9d69ec8f56ca7ed
size: 48
- path: nodes/ASEMD_thermostat/node-meta.json
hash: md5
md5: 763f00dc3511309efe3ce3ae595d44e8
size: 48
- path: nodes/EnsembleModel/node-meta.json
hash: md5
md5: c8e4c20325a04ff93710f45207a21688
size: 48
- path: nodes/EnsembleModel/uuid.json
hash: md5
md5: ca3119bc05c33d424c8b4e4121fd6dda
size: 38
params:
params.yaml:
ASEMD:
data_id: -1
dump_rate: 1000
init_temperature:
init_velocity:
repeat:
- 1
- 1
- 1
sampling_rate: 1
steps: 50000
outs:
- path: nodes/ASEMD/metrics_dict.csv
hash: md5
md5: 158c23079751f5726d026d11394ba8a0
size: 17369
- path: nodes/ASEMD/model
hash: md5
md5: 64586897446153f477c052dd0e2579ad.dir
size: 11
nfiles: 1
- path: nodes/ASEMD/node-meta.json
hash: md5
md5: 191932842eb5e7d99fe4addd8853ccf6
size: 48
- path: nodes/ASEMD/steps_before_stopping.json
hash: md5
md5: 6bb61e3b7bce0931da574d19d1d82c88
size: 2
- path: nodes/ASEMD/trajectory.h5
hash: md5
md5: 88184715d7bafcc8f9c3155570832cce
size: 16755832
- path: nodes/ASEMD/velocity_cache.json
hash: md5
md5: 9c8168528dc1fbf2db334b82506ffc77
size: 12382
ConfigurationSelection_1:
cmd: zntrack run ipsuite.nodes.ThresholdSelection --name ConfigurationSelection_1
deps:
- path: nodes/ASEMD/metrics_dict.csv
hash: md5
md5: 158c23079751f5726d026d11394ba8a0
size: 17369
- path: nodes/ASEMD/model
hash: md5
md5: 64586897446153f477c052dd0e2579ad.dir
size: 11
nfiles: 1
- path: nodes/ASEMD/node-meta.json
hash: md5
md5: 191932842eb5e7d99fe4addd8853ccf6
size: 48
- path: nodes/ASEMD/steps_before_stopping.json
hash: md5
md5: 6bb61e3b7bce0931da574d19d1d82c88
size: 2
- path: nodes/ASEMD/trajectory.h5
hash: md5
md5: 88184715d7bafcc8f9c3155570832cce
size: 16755832
- path: nodes/ASEMD/velocity_cache.json
hash: md5
md5: 9c8168528dc1fbf2db334b82506ffc77
size: 12382
params:
params.yaml:
ConfigurationSelection_1:
key: energy_uncertainty
min_distance: 10
n_configurations: 10
reference: energy
threshold:
outs:
- path: nodes/ConfigurationSelection_1/_hash.json
hash: md5
md5: 7907773b1624f96aad8663d5138ed21a
size: 38
- path: nodes/ConfigurationSelection_1/node-meta.json
hash: md5
md5: ee8e33d23aa891f7bc0434ac22707840
size: 48
- path: nodes/ConfigurationSelection_1/selected_configurations.json
hash: md5
md5: 7d14427ddff8cb2d2c0e2918ad49e9be
size: 152
- path: nodes/ConfigurationSelection_1/selection.png
hash: md5
md5: 7fa29bd512a5f4733dcb2ef70848b2b9
size: 49167
ConfigurationSelection_2:
cmd: zntrack run ipsuite.nodes.RandomSelection --name ConfigurationSelection_2
deps:
- path: nodes/ASEMD/metrics_dict.csv
hash: md5
md5: 158c23079751f5726d026d11394ba8a0
size: 17369
- path: nodes/ASEMD/model
hash: md5
md5: 64586897446153f477c052dd0e2579ad.dir
size: 11
nfiles: 1
- path: nodes/ASEMD/node-meta.json
hash: md5
md5: 191932842eb5e7d99fe4addd8853ccf6
size: 48
- path: nodes/ASEMD/steps_before_stopping.json
hash: md5
md5: 6bb61e3b7bce0931da574d19d1d82c88
size: 2
- path: nodes/ASEMD/trajectory.h5
hash: md5
md5: 88184715d7bafcc8f9c3155570832cce
size: 16755832
- path: nodes/ASEMD/velocity_cache.json
hash: md5
md5: 9c8168528dc1fbf2db334b82506ffc77
size: 12382
- path: nodes/ConfigurationSelection_1/_hash.json
hash: md5
md5: 7907773b1624f96aad8663d5138ed21a
size: 38
- path: nodes/ConfigurationSelection_1/node-meta.json
hash: md5
md5: ee8e33d23aa891f7bc0434ac22707840
size: 48
- path: nodes/ConfigurationSelection_1/selected_configurations.json
hash: md5
md5: 7d14427ddff8cb2d2c0e2918ad49e9be
size: 152
- path: nodes/ConfigurationSelection_1/selection.png
hash: md5
md5: 7fa29bd512a5f4733dcb2ef70848b2b9
size: 49167
params:
params.yaml:
ConfigurationSelection_2:
n_configurations: 5
seed: 1234
outs:
- path: nodes/ConfigurationSelection_2/_hash.json
hash: md5
md5: 1ed32b661edcc76305187e69cc8e3d8b
size: 38
- path: nodes/ConfigurationSelection_2/node-meta.json
hash: md5
md5: 855258792eb41189b4584c6f5e988e89
size: 48
- path: nodes/ConfigurationSelection_2/selected_configurations.json
hash: md5
md5: b7b9536edd1a6cfc88ae4675d23b3981
size: 86
CP2KSinglePoint_1:
cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name CP2KSinglePoint_1
deps:
- path: BASIS_MOLOPT
hash: md5
md5: 4e877f2fa6a2b401ae1516a48f977f2b
size: 126074
- path: GTH_POTENTIALS
hash: md5
md5: 3a35b03b26b8ba5cf6c1d849dba11f15
size: 128982
- path: dftd3.dat
hash: md5
md5: 88745bcc951a4bcdccc4d6bcfa78d105
size: 1959318
- path: nodes/ConfigurationSelection_1/_hash.json
hash: md5
md5: 7907773b1624f96aad8663d5138ed21a
size: 38
- path: nodes/ConfigurationSelection_1/node-meta.json
hash: md5
md5: ee8e33d23aa891f7bc0434ac22707840
size: 48
- path: nodes/ConfigurationSelection_1/selected_configurations.json
hash: md5
md5: 7d14427ddff8cb2d2c0e2918ad49e9be
size: 152
- path: nodes/ConfigurationSelection_1/selection.png
hash: md5
md5: 7fa29bd512a5f4733dcb2ef70848b2b9
size: 49167
params:
cp2k.yaml:
force_eval:
method: quickstep
DFT:
mgrid:
cutoff: 600.0
rel_cutoff: 80.0
ngrids: 5
QS:
eps_filter_matrix: 0.0
eps_pgf_orb: 0.0001
SCF:
scf_guess: restart
max_scf: 100
eps_scf: 1e-06
OT:
minimizer: diis
preconditioner: full_single_inverse
outer_scf:
max_scf: 100
eps_scf: 1e-06
print:
restart:
each:
QS_SCF: 0
XC:
xc_functional:
_: BLYP
vdw_potential:
pair_potential:
type: DFTD3
parameter_file_name: dftd3.dat
reference_functional: BLYP
r_cutoff: 18
potential_type: pair_potential
basis_set_file_name: BASIS_MOLOPT
potential_file_name: GTH_POTENTIALS
subsys:
kind:
O:
basis_set: TZV2P-MOLOPT-GTH-q6
potential: GTH-BLYP-q6
C:
basis_set: TZV2P-MOLOPT-GTH-q4
potential: GTH-BLYP-q4
H:
basis_set: TZV2P-MOLOPT-GTH-q1
potential: GTH-BLYP-q1
S:
basis_set: TZV2P-MOLOPT-GTH-q6
potential: GTH-BLYP-q6
outs:
- path: nodes/CP2KSinglePoint_1/atoms.h5
hash: md5
md5: e52091b02ecd5d9be6ed3d135e59dd3f
size: 350856
- path: nodes/CP2KSinglePoint_1/cp2k
hash: md5
md5: 3d180ae1c76844c10ecd08cd1fe5d619.dir
size: 22188571
nfiles: 3
- path: nodes/CP2KSinglePoint_1/node-meta.json
hash: md5
md5: 1e4b2d433690a77599f0a45c33df2a60
size: 48
CP2KSinglePoint_2:
cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name CP2KSinglePoint_2
deps:
- path: BASIS_MOLOPT
hash: md5
md5: 4e877f2fa6a2b401ae1516a48f977f2b
size: 126074
- path: GTH_POTENTIALS
hash: md5
md5: 3a35b03b26b8ba5cf6c1d849dba11f15
size: 128982
- path: dftd3.dat
hash: md5
md5: 88745bcc951a4bcdccc4d6bcfa78d105
size: 1959318
- path: nodes/ConfigurationSelection_2/_hash.json
hash: md5
md5: 1ed32b661edcc76305187e69cc8e3d8b
size: 38
- path: nodes/ConfigurationSelection_2/node-meta.json
hash: md5
md5: 855258792eb41189b4584c6f5e988e89
size: 48
- path: nodes/ConfigurationSelection_2/selected_configurations.json
hash: md5
md5: b7b9536edd1a6cfc88ae4675d23b3981
size: 86
params:
cp2k.yaml:
force_eval:
method: quickstep
DFT:
mgrid:
cutoff: 600.0
rel_cutoff: 80.0
ngrids: 5
QS:
eps_filter_matrix: 0.0
eps_pgf_orb: 0.0001
SCF:
scf_guess: restart
max_scf: 100
eps_scf: 1e-06
OT:
minimizer: diis
preconditioner: full_single_inverse
outer_scf:
max_scf: 100
eps_scf: 1e-06
print:
restart:
each:
QS_SCF: 0
XC:
xc_functional:
_: BLYP
vdw_potential:
pair_potential:
type: DFTD3
parameter_file_name: dftd3.dat