.gitignore
.travis.yml
LICENSE
README.md
setup.py
.github/workflows/release.yml
.github/workflows/release_conda_and_github.yml
.github/workflows/unittest.yml
conda/construct.yaml
conda/dpti/conda_build_config.yaml
conda/dpti/meta.yaml
docs/main.tex
dpti/__init__.py
dpti/_version.py
dpti/einstein.py
dpti/equi.py
dpti/gdi.py
dpti/hti.py
dpti/hti_ice.py
dpti/hti_liq.py
dpti/hti_water.py
dpti/old_equi.py
dpti/relax.py
dpti/ti.py
dpti/ti_water.py
dpti.egg-info/PKG-INFO
dpti.egg-info/SOURCES.txt
dpti.egg-info/dependency_links.txt
dpti.egg-info/requires.txt
dpti.egg-info/top_level.txt
dpti/dags/__init__.py
dpti/dags/dp_ti_gdi.py
dpti/lib/RemoteJob.py
dpti/lib/SlurmJob.py
dpti/lib/__init__.py
dpti/lib/dump.py
dpti/lib/lammps.py
dpti/lib/lmp.py
dpti/lib/ovito_file_convert.py
dpti/lib/utils.py
dpti/lib/vasp.py
dpti/lib/water.py
examples/FreeEnergy.json
examples/airflow.sh
examples/beta.lmp
examples/graph.pb
examples/hti.json
examples/hti.liquid.json
examples/machine.json
examples/npt.json
examples/nvt.json
examples/ti.p.json
examples/ti.t.json
jsons/hti.100.json
jsons/hti.200.json
jsons/ti.npt-tri-t.json
jsons/ti.nvt.json
tests/Sn_18Metals.meam
tests/alpha.lmp
tests/beta.lmp
tests/conf.lmp
tests/context.py
tests/graph.pb
tests/library_18Metals.meam
tests/npt.json
tests/npt_meam.json
tests/potential_common.py
tests/script_gen_test_benchmark.py
tests/test_einstein.py
tests/test_equi_compute_task.py
tests/test_equi_gen_dump_settings.py
tests/test_equi_gen_ensemble_settings.py
tests/test_equi_gen_force_field.py
tests/test_equi_gen_header.py
tests/test_equi_gen_lammps_input.py
tests/test_equi_gen_thermo_settings.py
tests/test_equi_make_task.py
tests/test_ff_soft_lj.py
tests/test_gdi_make_task.py
tests/test_hti_deep_on.py
tests/test_hti_ff_lj_off.py
tests/test_hti_ff_lj_on.py
tests/test_hti_ff_soft_lj.py
tests/test_hti_ff_spring.py
tests/test_hti_gen_lammps_input.py
tests/test_hti_ice_gen_lammps_input.py
tests/test_hti_liq_deep_on.py
tests/test_hti_liq_ff_soft_on.py
tests/test_hti_liq_gen_lammps_input.py
tests/test_hti_liq_make_task.py
tests/test_hti_liq_soft_off.py
tests/test_hti_make_task.py
tests/test_hti_water_gen_lammps_input.py
tests/test_lib_lammps.py
tests/test_lib_utils.py
tests/test_ti_gen_lammps_input.py
tests/test_ti_make_task.py
tests/test_ti_water_gen_lammps_input.py
tests/benchmark_equi/npt/conf.lmp
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tests/benchmark_equi/npt/equi_settings.json
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tests/benchmark_gdi/deepmd/beta.lmp
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tests/lammps_test_files/log.lammps
tests/lammps_test_files/test_get_last_dump.dump.equi
tests/lammps_test_files/test_get_last_dump.dump.equi.lastdump
tests/lammps_test_files/test_hti.lmp
tests/lammps_test_files/test_hti.lmp.broken_test_case
tools/check_oh_consist.py
workflow/DpFreeEnergy-aiida.py
workflow/DpFreeEnergy.py
workflow/DpFreeEnergyWater.py
workflow/gdi.py