fhi-vibes-v1.0.2.zip
.gitignore
718 Bytes
.gitlab-ci.yml
831 Bytes
.gitmodules
0 Bytes
CONTRIBUTING.md
1.5 kB
LICENSE
1.1 kB
README.md
2.9 kB
build.py
452 Bytes
docs
CONTRIBUTING.md
18 Bytes
Credits.md
1.3 kB
Documentation
0_intro.md
945 Bytes
calculator_setup.md
5.0 kB
cli.md
3.9 kB
input_files.md
3.3 kB
input_files_slurm.md
2.3 kB
md.md
3.9 kB
output_files.md
11.9 kB
phonopy.md
2.0 kB
relaxation.md
4.1 kB
units.md
262 Bytes
High_Throughput
Documentation
0_overview.md
705 Bytes
1_general_high_throughput.md
2.8 kB
2_qadapter.md
818 Bytes
3_optimize_k_grid.md
226 Bytes
4_relaxation.md
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5_phonons.md
1.4 kB
6_statistical_sampling.md
2.3 kB
7_md.md
661 Bytes
Installation
0_setup.md
8.4 kB
Tutorial
0_configuring_fw_for_vibes.md
2.7 kB
1_phonopy.md
16.2 kB
2_multistep.md
13.6 kB
images
MgO_phonopy.png
88.0 kB
Si_ms.png
71.4 kB
Si_phonopy.png
72.5 kB
Installation.md
3.9 kB
README.md
12 Bytes
References.md
801 Bytes
Tutorial
0_intro.md
5.4 kB
0_singlepoint.md
9.5 kB
1_geometry_optimization.md
6.7 kB
2_phonopy.md
11.2 kB
2_phonopy_intro.md
9.5 kB
3_md_ab_initio.md
12.1 kB
3_md_intro.md
5.2 kB
3_md_postprocess.md
12.1 kB
3_md_rapid_prototyping.md
12.3 kB
4_statistical_sampling.md
9.9 kB
5_anharmonicity_quantification.md
5.9 kB
acknowledgments.md
276 Bytes
assets
BZ_fcc.png
187.9 kB
LJ-Argon.gif
765.0 kB
PES_sketch.png
46.8 kB
geometry.in.supercell.png
74.5 kB
mc_pressure.png
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md_autocorr.png
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md_pressure.png
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md_summary.png
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md_temperature.png
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md_temperature_thermalized.png
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sigma_mode_Ar.png
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sigma_mode_Si.png
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bandstructure.png
64.0 kB
references.md
1.4 kB
images
FV.svg
2.7 kB
FV_green.png
14.9 kB
FV_green.svg
2.9 kB
vt_green.png
14.4 kB
vt_green.svg
5.2 kB
javascripts
mathjax.js
471 Bytes
license.md
10 Bytes
examples
README.md
155 Bytes
aims.in
407 Bytes
geometry.in
382 Bytes
geometry.in.000
384 Bytes
geometry.in.001
384 Bytes
high_throughput
multi_step_calculations
Si
geometry.in
226 Bytes
workflow.in
1.9 kB
workflow_anharmonicity.in
1.5 kB
workflow_phonon.in
1.2 kB
phonon_calculations
MgO
geometry.in
197 Bytes
Si
geometry.in
226 Bytes
workflow.in
1.1 kB
remote_test
remote_test.py
2.0 kB
md.in
343 Bytes
md.lj.in
309 Bytes
phono3py
basics
phono3py.ipynb
22.8 kB
phono3py.in
209 Bytes
phonopy.in
368 Bytes
relaxation.in
194 Bytes
mkdocs.yml
3.5 kB
paper
.gitignore
6 Bytes
paper.bib
16.2 kB
paper.md
8.7 kB
pyproject.toml
2.0 kB
setup.cfg
472 Bytes
tests
.gitignore
23 Bytes
Makefile
210 Bytes
__init__.py
0 Bytes
aims
calculate_socket
aims.in
313 Bytes
geometry.in.000
180 Bytes
geometry.in.001
180 Bytes
geometry.in.002
180 Bytes
test_aims_socketio.py
1.2 kB
trajectory.ref.son
6.3 kB
md
geometry.in
428 Bytes
md.in
327 Bytes
md.in.nosocket
328 Bytes
test_aims_md.py
1.1 kB
trajectory.ref.son
7.4 kB
aims.in
791 Bytes
aims.json
519 Bytes
anharmonicity_score
test_cli_utils_anharmonicity.py
469 Bytes
test_sigma.py
1.5 kB
trajectory.nc
1.7 MB
calculator
aims.in
263 Bytes
aims_old.in
195 Bytes
emt.in
25 Bytes
lj.in
56 Bytes
test_calculator_setup.py
849 Bytes
clean.py
1.1 kB
cli
FORCE_CONSTANTS_remapped
3.6 kB
backups
backup.00001.19636B4A.tgz
16.5 kB
calculations
aims.out
60.0 kB
control.in
3.6 kB
geometry.in
709 Bytes
geometry.in.primitive
638 Bytes
geometry.in.supercell
768 Bytes
lj.in
109 Bytes
phonopy.in
473 Bytes
phonopy.son
120.5 kB
ref
frequencies.dat
300 Bytes
geometry.in.supercell.0300K
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geometry.in.supercell.0600K.000
1.3 kB
geometry.in.supercell.0600K.001
1.3 kB
relaxation.son
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test_cli.py
2.3 kB
test_cli_create-samples.py
1.9 kB
test_cli_frequencies.py
707 Bytes
test_cli_templates.py
349 Bytes
trajectory.son
2.7 kB
commensurate_qpoints
gan
geometry.in
704 Bytes
geometry.in.supercell
7.1 kB
gao
geometry.in
753 Bytes
geometry.in.supercell
7.1 kB
gao_compl
geometry.in.supercell
7.1 kB
info.md
102 Bytes
si
geometry.in
382 Bytes
geometry.in.supercell
7.2 kB
test_lattice_points.py
2.1 kB
fireworks
geometry.in
1.1 kB
test_fireworks.py
1.3 kB
test_fireworks_cli.py
938 Bytes
workflow_C.in
1.0 kB
workflow_Ni.in
217 Bytes
green_kubo
lammps
README.md
7.0 kB
devel.ipynb
160.2 kB
flux.csv.bz2
1.4 MB
info.cfg
85 Bytes
kappa.csv.bz2
641 Bytes
test.nc
867.8 kB
test.son.bz2
336.4 kB
test_cli_gk.py
413 Bytes
test_greenkubo.py
873 Bytes
test_kappa.py
2.4 kB
harmonic_analysis
geometry.in.primitive
595 Bytes
geometry.in.supercell
1.0 kB
harmonic_md.py
2.1 kB
infile.forceconstant
5.0 kB
infile.forceconstant_remapped
15.9 kB
ref_omegas.dat
601 Bytes
test_mode_projection.py
7.1 kB
test_simple_mode_projection.py
902 Bytes
hashes
aims.in
477 Bytes
hash.cfg
80 Bytes
species_defaults
light
14_Si_default
2.6 kB
test_hashes.py
1.0 kB
md
md.in
115 Bytes
reference.log
695 Bytes
test_md.py
842 Bytes
phonopy
assets_remap
FORCE_CONSTANTS
124.1 kB
frequencies.dat
9.0 kB
geometry.in.primitive
830 Bytes
geometry.in.supercell
8.4 kB
geometry.in
510 Bytes
phono3py.in
75 Bytes
phonopy.in
93 Bytes
run_phono3py.py
394 Bytes
test_phonopy_postprocess.py.bak
806 Bytes
test_remap_force_constants.py
1.0 kB
test_run_phonopy.py
880 Bytes
remap_fc
FORCE_CONSTANTS
165.2 kB
FORCE_CONSTANTS_reference
330.5 kB
geometry.in.new_supercell
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geometry.in.primitive
1.8 kB
geometry.in.supercell
3.1 kB
map_to_larger
FORCE_CONSTANTS
829 Bytes
FORCE_CONSTANTS_remapped
975 Bytes
FORCE_CONSTANTS_remapped_4
3.7 kB
FORCE_CONSTANTS_remapped_8
14.5 kB
geometry.in.primitive
638 Bytes
geometry.in.supercell
638 Bytes
geometry.in.supercell_4
933 Bytes
geometry.in.supercell_8
1.2 kB
test_map.py
1.3 kB
test_remap.py
2.4 kB
slurm
slurm.in
218 Bytes
test_slurm.py
848 Bytes
test_correlate.py
1.5 kB
test_fourier.py
775 Bytes
test_integrate.py
505 Bytes
test_io.py
303 Bytes
test_json.py
1.1 kB
test_material_fingerprints.py
2.3 kB
test_netcdf_h5py.py
500 Bytes
test_stresses.py
615 Bytes
trajectory
mgo.son
598.5 kB
test_create_dataset.py
503 Bytes
test_netcdf.py
848 Bytes
test_son.py
547 Bytes
test_to_db.py
963 Bytes
test_to_traj.py
843 Bytes
test_trajectory_summary.py
387 Bytes
trajectory.nc
34.2 kB
trajectory.son
2.7 kB
utilities
test_netCDF.py
855 Bytes
test_timeout.py
291 Bytes
vdos
geometry.in.primitive
595 Bytes
geometry.in.supercell
1.0 kB
infile.forceconstant
5.0 kB
ref_vdos.csv
235.7 kB
test_vdos.py
2.0 kB
trajectory.son.bz2
565.6 kB
v.nc
679.7 kB
workflows
.Al.in.ref
1.2 kB
.relaxation.log.ref
999 Bytes
Al.in
959 Bytes
geometry.in
428 Bytes
md.npt.in
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md.nve.in
380 Bytes
md.nvt.in
444 Bytes
relaxation.in
157 Bytes
test_workflow_md.py
551 Bytes
test_workflow_relaxation.py
1.2 kB
vibes
__init__.py
338 Bytes
_defaults.py
398 Bytes
anharmonicity_score.py
8.3 kB
ase
__init__.py
46 Bytes
calculators
fc.py
3.4 kB
db
__init__.py
0 Bytes
dict_converters.py
2.9 kB
md
__init__.py
0 Bytes
velocitydistribution.py
6.1 kB
calculate.py
7.8 kB
calculator
__init__.py
130 Bytes
_defaults.py
251 Bytes
aims.py
6.9 kB
context.py
3.6 kB
setup.py
880 Bytes
workflow.py
2.4 kB
cli
__init__.py
2.3 kB
cli_tracker.py
118 Bytes
info.py
14.0 kB
misc.py
1.7 kB
output.py
6.2 kB
run.py
3.4 kB
scripts
__init__.py
48 Bytes
create_samples.py
6.4 kB
create_trajectory.py
1.4 kB
geometry_info.py
905 Bytes
get_relaxation_info.py
7.6 kB
hilde_run.py
545 Bytes
make_supercell.py
4.2 kB
md_sum.py
5.7 kB
refine_geometry.py
4.7 kB
remap_phonopy_forceconstants.py
1.2 kB
rewrite_geometry.py
1.1 kB
run
md.py
118 Bytes
phono3py.py
88 Bytes
relaxation.py
102 Bytes
run_thermal_conductivity.py
716 Bytes
suggest_k_grid.py
1.6 kB
trajectory2tdep.py
555 Bytes
trajectory2xyz.py
544 Bytes
update_md_trajectory.py
1.3 kB
vibes_phonopy.py
4.0 kB
yaml2json.py
803 Bytes
submit.py
2.0 kB
template.py
2.4 kB
utils.py
22.2 kB
context.py
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correlation.py
9.1 kB
defaults.py
208 Bytes
dimensions.py
524 Bytes
filenames.py
1.2 kB
fireworks
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_defaults.py
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cli
__init__.py
23.4 kB
launch_utils.py
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combined_launcher.py
15.1 kB
launchpad.py
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qlaunch_remote.py
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queue_launcher.py
23.1 kB
rocket_launcher.py
6.5 kB
tasks
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86 Bytes
calculate_wrapper.py
6.0 kB
fw_out
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aims.py
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calculate.py
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general.py
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md.py
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optimizations.py
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phonons.py
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relaxation.py
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statistical_sampling.py
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general_py_task.py
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md.py
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phonopy_phono3py_functions.py
13.4 kB
postprocess
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aims.py
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calculate.py
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md.py
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optimizations.py
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phonons.py
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relaxation.py
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statistical_sampling.py
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statistical_sampling_wrappers.py
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task_spec.py
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utility_tasks.py
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utils
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converters.py
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workflows
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task_generator.py
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fourier.py
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green_kubo
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analysis.snippets
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velocities.py
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harmonic_analysis
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dynamical_matrix.py
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force_constants.py
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mode_projection.py
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normal_modes.py
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displacements.py
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fileformats.py
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geometry.py
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k_grid.py
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latex.py
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lattice.py
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lattice_points.py
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lists.py
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notifications.py
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numerics.py
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paths.py
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pickle.py
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plotting.py
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properties.py
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restarts.py
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socketio.py
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stress.py
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stresses.py
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structure.py
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supercell
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linalg.f90
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setup.py
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supercell.f90
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utils.py
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warnings.py
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watchdogs.py
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xarray.py
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hiphive
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integrate.py
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io.py
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k_grid
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kpointoptimizer.py
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keys.py
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konstanten
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atomic_masses.py
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einheiten.py
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materials_fp
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material_fingerprint.py
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molecular_dynamics
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utils.py
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phono3py
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context.py
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postprocess.py
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wrapper.py
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phonopy
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357 Bytes
_defaults.py
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context.py
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postprocess.py
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utils.py
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workflow.py
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wrapper.py
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relaxation
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context.py
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workflow.py
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settings.py
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slurm
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__init__.py
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generate.py
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render.py
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submit.py
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son.py
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spglib
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q_mesh.py
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wrapper.py
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structure
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convert.py
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io.py
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misc.py
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tdep
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wrapper.py
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templates
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35 Bytes
config_files
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fireworksrc.template
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slurm.in
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vibesrc.template
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settings
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aims
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aims_full
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lj
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trajectory
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__init__.py
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analysis.py
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dataset.py
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heat_flux.py
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io.py
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plotting.py
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trajectory.py
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utils.py
873 Bytes