.gitignore .gitmodules .readthedocs.yml CITATION.cff CONTRIBUTING.md LICENSE README.md codecov.yml pyproject.toml requirements.txt setup.cfg setup.py .github/labeler.yml .github/ISSUE_TEMPLATE/bug-report.yml .github/ISSUE_TEMPLATE/config.yml .github/ISSUE_TEMPLATE/feature-request.yml .github/ISSUE_TEMPLATE/generic-issue.yml .github/ISSUE_TEMPLATE/parameters.yml .github/workflows/build_cc.yml .github/workflows/build_wheel.yml .github/workflows/labeler.yml .github/workflows/lint_python.yml .github/workflows/mirror_gitee.yml .github/workflows/test_cc.yml .github/workflows/test_python.yml _skbuild/linux-x86_64-3.7/cmake-install/deepmd/__about__.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/__init__.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/__main__.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/_version.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/calculator.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/common.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/env.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/cluster/__init__.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/cluster/local.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/cluster/slurm.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/descriptor/__init__.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/descriptor/descriptor.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/descriptor/hybrid.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/descriptor/loc_frame.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/descriptor/se.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/descriptor/se_a.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/descriptor/se_a_ebd.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/descriptor/se_a_ef.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/descriptor/se_atten.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/descriptor/se_r.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/descriptor/se_t.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/entrypoints/__init__.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/entrypoints/compress.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/entrypoints/config.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/entrypoints/convert.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/entrypoints/doc.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/entrypoints/freeze.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/entrypoints/main.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/entrypoints/neighbor_stat.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/entrypoints/test.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/entrypoints/train.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/entrypoints/transfer.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/fit/__init__.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/fit/dipole.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/fit/ener.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/fit/fitting.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/fit/polar.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/fit/wfc.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/infer/__init__.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/infer/data_modifier.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/infer/deep_dipole.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/infer/deep_eval.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/infer/deep_polar.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/infer/deep_pot.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/infer/deep_tensor.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/infer/deep_wfc.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/infer/ewald_recp.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/infer/model_devi.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/loggers/__init__.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/loggers/loggers.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/loss/__init__.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/loss/ener.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/loss/loss.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/loss/tensor.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/model/__init__.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/model/ener.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/model/model.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/model/model_stat.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/model/tensor.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/nvnmd/__init__.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/nvnmd/data/__init__.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/nvnmd/data/data.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/nvnmd/descriptor/__init__.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/nvnmd/descriptor/se_a.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/nvnmd/entrypoints/__init__.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/nvnmd/entrypoints/freeze.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/nvnmd/entrypoints/mapt.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/nvnmd/entrypoints/train.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/nvnmd/entrypoints/wrap.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/nvnmd/fit/__init__.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/nvnmd/fit/ener.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/nvnmd/utils/__init__.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/nvnmd/utils/argcheck.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/nvnmd/utils/config.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/nvnmd/utils/encode.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/nvnmd/utils/fio.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/nvnmd/utils/network.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/nvnmd/utils/op.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/nvnmd/utils/weight.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/op/__init__.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/op/_gelu.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/op/_map_nvnmd_grad.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/op/_matmul_nvnmd_grad.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/op/_prod_force_grad.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/op/_prod_force_se_a_grad.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/op/_prod_force_se_r_grad.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/op/_prod_virial_grad.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/op/_prod_virial_se_a_grad.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/op/_prod_virial_se_r_grad.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/op/_quantize_nvnmd_grad.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/op/_soft_min_force_grad.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/op/_soft_min_virial_grad.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/op/_tabulate_grad.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/op/_tanh2_nvnmd_grad.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/op/_tanh4_nvnmd_grad.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/op/libdeepmd.so _skbuild/linux-x86_64-3.7/cmake-install/deepmd/op/libdeepmd_op_rocm.so _skbuild/linux-x86_64-3.7/cmake-install/deepmd/op/libop_abi.so _skbuild/linux-x86_64-3.7/cmake-install/deepmd/op/libop_grads.so _skbuild/linux-x86_64-3.7/cmake-install/deepmd/pkg_config/run_config.ini _skbuild/linux-x86_64-3.7/cmake-install/deepmd/train/__init__.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/train/run_options.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/train/trainer.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/utils/__init__.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/utils/argcheck.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/utils/batch_size.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/utils/compat.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/utils/convert.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/utils/data.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/utils/data_system.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/utils/errors.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/utils/graph.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/utils/learning_rate.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/utils/neighbor_stat.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/utils/network.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/utils/pair_tab.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/utils/parallel_op.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/utils/path.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/utils/plugin.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/utils/random.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/utils/sess.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/utils/tabulate.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/utils/type_embed.py _skbuild/linux-x86_64-3.7/cmake-install/deepmd/utils/weight_avg.py _skbuild/linux-x86_64-3.7/cmake-install/lib/libdeepmd_op_rocm.so data/json/json2yaml.py data/raw/copy_raw.py data/raw/raw_to_set.sh data/raw/shuffle_raw.py deepmd/.gitignore deepmd/__about__.py deepmd/__init__.py deepmd/__main__.py deepmd/calculator.py deepmd/common.py deepmd/env.py deepmd/cluster/__init__.py deepmd/cluster/local.py deepmd/cluster/slurm.py deepmd/descriptor/__init__.py deepmd/descriptor/descriptor.py deepmd/descriptor/hybrid.py deepmd/descriptor/loc_frame.py deepmd/descriptor/se.py deepmd/descriptor/se_a.py deepmd/descriptor/se_a_ebd.py deepmd/descriptor/se_a_ef.py deepmd/descriptor/se_atten.py deepmd/descriptor/se_r.py deepmd/descriptor/se_t.py deepmd/entrypoints/__init__.py deepmd/entrypoints/compress.py deepmd/entrypoints/config.py deepmd/entrypoints/convert.py deepmd/entrypoints/doc.py deepmd/entrypoints/freeze.py deepmd/entrypoints/main.py deepmd/entrypoints/neighbor_stat.py deepmd/entrypoints/test.py deepmd/entrypoints/train.py deepmd/entrypoints/transfer.py deepmd/fit/__init__.py deepmd/fit/dipole.py deepmd/fit/ener.py deepmd/fit/fitting.py deepmd/fit/polar.py deepmd/fit/wfc.py deepmd/infer/__init__.py deepmd/infer/data_modifier.py deepmd/infer/deep_dipole.py deepmd/infer/deep_eval.py deepmd/infer/deep_polar.py deepmd/infer/deep_pot.py deepmd/infer/deep_tensor.py deepmd/infer/deep_wfc.py deepmd/infer/ewald_recp.py deepmd/infer/model_devi.py deepmd/loggers/__init__.py deepmd/loggers/loggers.py deepmd/loss/__init__.py deepmd/loss/ener.py deepmd/loss/loss.py deepmd/loss/tensor.py deepmd/model/__init__.py deepmd/model/ener.py deepmd/model/model.py deepmd/model/model_stat.py deepmd/model/tensor.py deepmd/nvnmd/__init__.py deepmd/nvnmd/data/__init__.py deepmd/nvnmd/data/data.py deepmd/nvnmd/descriptor/__init__.py deepmd/nvnmd/descriptor/se_a.py deepmd/nvnmd/entrypoints/__init__.py deepmd/nvnmd/entrypoints/freeze.py deepmd/nvnmd/entrypoints/mapt.py deepmd/nvnmd/entrypoints/train.py deepmd/nvnmd/entrypoints/wrap.py deepmd/nvnmd/fit/__init__.py deepmd/nvnmd/fit/ener.py deepmd/nvnmd/utils/__init__.py deepmd/nvnmd/utils/argcheck.py deepmd/nvnmd/utils/config.py deepmd/nvnmd/utils/encode.py deepmd/nvnmd/utils/fio.py deepmd/nvnmd/utils/network.py deepmd/nvnmd/utils/op.py deepmd/nvnmd/utils/weight.py deepmd/op/__init__.py deepmd/train/__init__.py deepmd/train/run_options.py deepmd/train/trainer.py deepmd/utils/__init__.py deepmd/utils/argcheck.py deepmd/utils/batch_size.py deepmd/utils/compat.py deepmd/utils/convert.py deepmd/utils/data.py deepmd/utils/data_system.py deepmd/utils/errors.py deepmd/utils/graph.py deepmd/utils/learning_rate.py deepmd/utils/neighbor_stat.py deepmd/utils/network.py deepmd/utils/pair_tab.py deepmd/utils/parallel_op.py deepmd/utils/path.py deepmd/utils/plugin.py deepmd/utils/random.py deepmd/utils/sess.py deepmd/utils/tabulate.py deepmd/utils/type_embed.py deepmd/utils/weight_avg.py deepmd_kit.egg-info/PKG-INFO deepmd_kit.egg-info/SOURCES.txt deepmd_kit.egg-info/dependency_links.txt deepmd_kit.egg-info/entry_points.txt deepmd_kit.egg-info/not-zip-safe deepmd_kit.egg-info/requires.txt deepmd_kit.egg-info/top_level.txt doc/Makefile doc/README doc/api_op.rst doc/application-examples.md doc/cli.rst doc/conf.py doc/credits.rst doc/environment.yml doc/index.rst doc/license.rst doc/make.bat doc/requirements.txt doc/sphinx_contrib_exhale_multiproject.py doc/train-input-auto.rst doc/_static/css/custom.css doc/data/data-conv.md doc/data/dpdata.md doc/data/index.md doc/data/index.rst doc/data/system.md doc/development/coding-conventions.rst doc/development/create-a-model.md doc/development/type-embedding.md doc/freeze/compress.md doc/freeze/freeze.md doc/freeze/index.md doc/freeze/index.rst doc/getting-started/data.md doc/getting-started/freeze.md doc/getting-started/index.rst doc/getting-started/install.md doc/getting-started/lammps.md doc/getting-started/test.md doc/getting-started/training.md doc/images/l2_energy_loss.png doc/images/l2_force_loss.png doc/images/l2_loss.png doc/images/model_se_atten.png doc/images/tensorboard-distribution.png doc/images/tensorboard-graph.png doc/images/tensorboard-histograms.png doc/images/tensorboard-scalar.png doc/inference/cxx.md doc/inference/index.md doc/inference/index.rst doc/inference/python.md doc/install/build-conda.md doc/install/easy-install.md doc/install/index.md doc/install/index.rst doc/install/install-from-source.md doc/install/install-gromacs.md doc/install/install-ipi.md doc/install/install-lammps.md doc/install/install-tf.1.12.md doc/install/install-tf.1.14-gpu.md doc/install/install-tf.1.14.md doc/install/install-tf.1.8.md doc/install/install-tf.2.3.md doc/install/install-tf.2.8.md doc/model/dplr.md doc/model/dprc.md doc/model/index.md doc/model/index.rst doc/model/overall.md doc/model/sel.md doc/model/train-energy.md doc/model/train-fitting-tensor.md doc/model/train-hybrid.md doc/model/train-se-atten.md doc/model/train-se-e2-a-tebd.md doc/model/train-se-e2-a.md doc/model/train-se-e2-r.md doc/model/train-se-e3.md doc/nvnmd/figure_1.png doc/nvnmd/figure_2.png doc/nvnmd/figure_3.png doc/nvnmd/figure_4.png doc/nvnmd/figure_5.png doc/nvnmd/figure_6.png doc/nvnmd/figure_7.png doc/nvnmd/index.md doc/nvnmd/index.rst doc/nvnmd/nvnmd.md doc/test/index.md doc/test/index.rst doc/test/model-deviation.md doc/test/test.md doc/third-party/ase.md doc/third-party/gromacs.md doc/third-party/index.md doc/third-party/index.rst doc/third-party/ipi.md doc/third-party/lammps-command.md doc/third-party/lammps.md doc/third-party/out-of-deepmd-kit.md doc/train/gpu-limitations.md doc/train/index.md doc/train/index.rst doc/train/parallel-training.md doc/train/tensorboard.md doc/train/train-input.rst doc/train/training-advanced.md doc/train/training.md doc/troubleshooting/howtoset_netsize.md doc/troubleshooting/howtoset_num_nodes.md doc/troubleshooting/howtoset_rcut.md doc/troubleshooting/howtoset_sel.md doc/troubleshooting/index.md doc/troubleshooting/index.rst doc/troubleshooting/installation.md doc/troubleshooting/md-energy-undulation.md doc/troubleshooting/md-version-compatibility.md doc/troubleshooting/model-compatability.md examples/data_conv/OUTCAR examples/fparam/data/.gitignore examples/fparam/data/e3000_i2000/type.raw examples/fparam/data/e3000_i2000/set.000/aparam.npy examples/fparam/data/e3000_i2000/set.000/box.npy examples/fparam/data/e3000_i2000/set.000/coord.npy examples/fparam/data/e3000_i2000/set.000/energy.npy examples/fparam/data/e3000_i2000/set.000/force.npy examples/fparam/data/e3000_i2000/set.000/fparam.npy examples/fparam/data/e3000_i2000/set.001/aparam.npy examples/fparam/data/e3000_i2000/set.001/box.npy examples/fparam/data/e3000_i2000/set.001/coord.npy examples/fparam/data/e3000_i2000/set.001/energy.npy examples/fparam/data/e3000_i2000/set.001/force.npy examples/fparam/data/e3000_i2000/set.001/fparam.npy examples/fparam/data/e3000_i2000/set.002/aparam.npy examples/fparam/data/e3000_i2000/set.002/box.npy examples/fparam/data/e3000_i2000/set.002/coord.npy examples/fparam/data/e3000_i2000/set.002/energy.npy examples/fparam/data/e3000_i2000/set.002/force.npy examples/fparam/data/e3000_i2000/set.002/fparam.npy examples/fparam/data/e8000_i2000/type.raw examples/fparam/data/e8000_i2000/set.000/aparam.npy examples/fparam/data/e8000_i2000/set.000/box.npy examples/fparam/data/e8000_i2000/set.000/coord.npy examples/fparam/data/e8000_i2000/set.000/energy.npy examples/fparam/data/e8000_i2000/set.000/force.npy examples/fparam/data/e8000_i2000/set.000/fparam.npy examples/fparam/data/e8000_i2000/set.001/aparam.npy examples/fparam/data/e8000_i2000/set.001/box.npy examples/fparam/data/e8000_i2000/set.001/coord.npy examples/fparam/data/e8000_i2000/set.001/energy.npy examples/fparam/data/e8000_i2000/set.001/force.npy examples/fparam/data/e8000_i2000/set.001/fparam.npy examples/fparam/data/e8000_i2000/set.002/aparam.npy examples/fparam/data/e8000_i2000/set.002/box.npy examples/fparam/data/e8000_i2000/set.002/coord.npy examples/fparam/data/e8000_i2000/set.002/energy.npy examples/fparam/data/e8000_i2000/set.002/force.npy examples/fparam/data/e8000_i2000/set.002/fparam.npy examples/fparam/lmp/.gitignore examples/fparam/lmp/conf.lmp examples/fparam/lmp/in.lammps examples/fparam/train/.gitignore examples/fparam/train/input.json examples/fparam/train/input_aparam.json examples/methane/index.raw examples/methane/input.json examples/methane/lig_solv.gro examples/methane/md.mdp examples/methane/methane.itp examples/methane/run.sh examples/methane/topol.top examples/methane/type.raw examples/nopbc/README.md examples/nopbc/data/C1H4O2/nopbc examples/nopbc/data/C1H4O2/type.raw examples/nopbc/data/C1H4O2/type_map.raw examples/nopbc/data/C1H4O2/set.000/coord.npy examples/nopbc/data/C1H4O2/set.000/energy.npy examples/nopbc/data/C1H4O2/set.000/force.npy examples/nopbc/data/C3H3O4/nopbc examples/nopbc/data/C3H3O4/type.raw examples/nopbc/data/C3H3O4/type_map.raw examples/nopbc/data/C3H3O4/set.000/coord.npy examples/nopbc/data/C3H3O4/set.000/energy.npy examples/nopbc/data/C3H3O4/set.000/force.npy examples/nopbc/data/C4H3O1/nopbc examples/nopbc/data/C4H3O1/type.raw examples/nopbc/data/C4H3O1/type_map.raw examples/nopbc/data/C4H3O1/set.000/coord.npy examples/nopbc/data/C4H3O1/set.000/energy.npy examples/nopbc/data/C4H3O1/set.000/force.npy examples/nopbc/train/input.json examples/nvnmd/data/type.raw examples/nvnmd/data/set.000/box.npy examples/nvnmd/data/set.000/coord.npy examples/nvnmd/data/set.000/energy.npy examples/nvnmd/data/set.000/force.npy examples/nvnmd/train/train_cnn.json examples/nvnmd/train/train_qnn.json examples/water/.gitignore examples/water/data/data_0/type.raw examples/water/data/data_0/type_map.raw examples/water/data/data_0/set.000/box.npy examples/water/data/data_0/set.000/coord.npy examples/water/data/data_0/set.000/energy.npy examples/water/data/data_0/set.000/force.npy examples/water/data/data_1/type.raw examples/water/data/data_1/type_map.raw examples/water/data/data_1/set.000/box.npy examples/water/data/data_1/set.000/coord.npy examples/water/data/data_1/set.000/energy.npy examples/water/data/data_1/set.000/force.npy examples/water/data/data_1/set.001/box.npy examples/water/data/data_1/set.001/coord.npy examples/water/data/data_1/set.001/energy.npy examples/water/data/data_1/set.001/force.npy examples/water/data/data_2/type.raw examples/water/data/data_2/type_map.raw examples/water/data/data_2/set.000/box.npy examples/water/data/data_2/set.000/coord.npy examples/water/data/data_2/set.000/energy.npy examples/water/data/data_2/set.000/force.npy examples/water/data/data_3/type.raw examples/water/data/data_3/type_map.raw examples/water/data/data_3/set.000/box.npy examples/water/data/data_3/set.000/coord.npy examples/water/data/data_3/set.000/energy.npy examples/water/data/data_3/set.000/force.npy examples/water/dplr/lmp/conf.lmp examples/water/dplr/lmp/in.lammps examples/water/dplr/train/dw.json examples/water/dplr/train/ener.json examples/water/dplr/train/data/type.raw examples/water/dplr/train/data/type_map.raw examples/water/dplr/train/data/set.000/atomic_dipole.npy examples/water/dplr/train/data/set.000/box.npy examples/water/dplr/train/data/set.000/coord.npy examples/water/dplr/train/data/set.000/energy.npy examples/water/dplr/train/data/set.000/force.npy examples/water/dplr/train/data/set.000/virial.npy examples/water/gmx/index.raw examples/water/gmx/input.json examples/water/gmx/md.mdp examples/water/gmx/md.sh examples/water/gmx/rdf.png examples/water/gmx/type.raw examples/water/gmx/water.gro examples/water/gmx/water.top examples/water/hybrid/input.json examples/water/ipi/conf.xyz examples/water/ipi/input.xml examples/water/ipi/water.json examples/water/lmp/.gitignore examples/water/lmp/in.lammps examples/water/lmp/in.plugin.lammps examples/water/lmp/water.lmp examples/water/se_atten/input.json examples/water/se_e2_a/input.json examples/water/se_e2_a_mixed_prec/input.json examples/water/se_e2_a_tebd/input.json examples/water/se_e2_r/input.json examples/water/se_e3/input.json examples/water_tensor/dipole/dipole_input.json examples/water_tensor/dipole/training_data/atomic_system/nopbc examples/water_tensor/dipole/training_data/atomic_system/type.raw examples/water_tensor/dipole/training_data/atomic_system/set.000/atomic_dipole.npy examples/water_tensor/dipole/training_data/atomic_system/set.000/box.npy examples/water_tensor/dipole/training_data/atomic_system/set.000/coord.npy examples/water_tensor/dipole/training_data/global_system/nopbc examples/water_tensor/dipole/training_data/global_system/type.raw examples/water_tensor/dipole/training_data/global_system/set.000/box.npy examples/water_tensor/dipole/training_data/global_system/set.000/coord.npy examples/water_tensor/dipole/training_data/global_system/set.000/dipole.npy examples/water_tensor/dipole/validation_data/atomic_system/nopbc examples/water_tensor/dipole/validation_data/atomic_system/type.raw examples/water_tensor/dipole/validation_data/atomic_system/set.000/atomic_dipole.npy examples/water_tensor/dipole/validation_data/atomic_system/set.000/box.npy examples/water_tensor/dipole/validation_data/atomic_system/set.000/coord.npy examples/water_tensor/dipole/validation_data/global_system/nopbc examples/water_tensor/dipole/validation_data/global_system/type.raw examples/water_tensor/dipole/validation_data/global_system/set.000/box.npy examples/water_tensor/dipole/validation_data/global_system/set.000/coord.npy examples/water_tensor/dipole/validation_data/global_system/set.000/dipole.npy examples/water_tensor/polar/polar_input.json examples/water_tensor/polar/training_data/atomic_system/type.raw examples/water_tensor/polar/training_data/atomic_system/set.000/atomic_polarizability.npy examples/water_tensor/polar/training_data/atomic_system/set.000/box.npy examples/water_tensor/polar/training_data/atomic_system/set.000/coord.npy examples/water_tensor/polar/training_data/global_system/type.raw examples/water_tensor/polar/training_data/global_system/set.000/box.npy examples/water_tensor/polar/training_data/global_system/set.000/coord.npy examples/water_tensor/polar/training_data/global_system/set.000/polarizability.npy examples/water_tensor/polar/validation_data/atomic_system/type.raw examples/water_tensor/polar/validation_data/atomic_system/set.000/atomic_polarizability.npy examples/water_tensor/polar/validation_data/atomic_system/set.000/box.npy examples/water_tensor/polar/validation_data/atomic_system/set.000/coord.npy examples/water_tensor/polar/validation_data/global_system/type.raw examples/water_tensor/polar/validation_data/global_system/set.000/box.npy examples/water_tensor/polar/validation_data/global_system/set.000/coord.npy examples/water_tensor/polar/validation_data/global_system/set.000/polarizability.npy source/CMakeLists.txt source/3rdparty/json.hpp source/api_cc/CMakeLists.txt source/api_cc/include/AtomMap.h source/api_cc/include/DataModifier.h source/api_cc/include/DeepPot.h source/api_cc/include/DeepTensor.h source/api_cc/include/common.h source/api_cc/include/tf_private.h source/api_cc/include/tf_public.h source/api_cc/include/version.h.in source/api_cc/src/AtomMap.cc source/api_cc/src/DataModifier.cc source/api_cc/src/DeepPot.cc source/api_cc/src/DeepTensor.cc source/api_cc/src/common.cc source/api_cc/tests/.gitignore source/api_cc/tests/CMakeLists.txt source/api_cc/tests/test_deepdipole.cc source/api_cc/tests/test_deeppolar.cc source/api_cc/tests/test_deeppot_a.cc source/api_cc/tests/test_deeppot_model_devi.cc source/api_cc/tests/test_deeppot_r.cc source/api_cc/tests/test_dipolecharge.cc source/api_cc/tests/test_ewald.cc source/api_cc/tests/test_utils.h source/cmake/FindROCM.cmake source/cmake/Findtensorflow.cmake source/cmake/Findxdrfile.cmake source/cmake/cmake_lammps.cmake.in source/cmake/cmake_uninstall.cmake.in source/cmake/googletest.cmake.in source/cmake/tf_cxx_abi.cpp source/cmake/tf_version.cpp source/config/CMakeLists.txt source/config/MODEL_VER source/config/run_config.ini source/gmx/CMakeLists.txt source/gmx/dp_gmx_patch source/gmx/include/gmx_plugin.h source/gmx/patches/2020.2/CMakeLists.txt.patch.in source/gmx/patches/2020.2/src/gromacs/mdlib/forcerec.cpp.patch source/gmx/patches/2020.2/src/gromacs/mdlib/forcerec.h.patch source/gmx/patches/2020.2/src/gromacs/mdlib/sim_util.cpp.patch source/gmx/src/gmx_plugin.cpp source/install/build_cc.sh source/install/build_lammps.sh source/install/build_tf.py source/install/codecov.sh source/install/install_tf.sh source/install/test_cc.sh source/install/test_cc_local.sh source/ipi/CMakeLists.txt source/ipi/driver.cc source/ipi/include/Convert.h source/ipi/include/StringSplit.h source/ipi/include/XyzFileManager.h source/ipi/include/sockets.h source/ipi/src/Convert.cc source/ipi/src/XyzFileManager.cc source/ipi/src/sockets.c source/lib/CMakeLists.txt source/lib/include/ComputeDescriptor.h source/lib/include/DeviceFunctor.h source/lib/include/SimulationRegion.h source/lib/include/SimulationRegion_Impl.h source/lib/include/coord.h source/lib/include/device.h source/lib/include/env_mat.h source/lib/include/env_mat_nvnmd.h source/lib/include/errors.h source/lib/include/ewald.h source/lib/include/fmt_nlist.h source/lib/include/gelu.h source/lib/include/gpu_cuda.h source/lib/include/gpu_rocm.h source/lib/include/map_aparam.h source/lib/include/neighbor_list.h source/lib/include/pair_tab.h source/lib/include/prod_env_mat.h source/lib/include/prod_env_mat_nvnmd.h source/lib/include/prod_force.h source/lib/include/prod_force_grad.h source/lib/include/prod_virial.h source/lib/include/prod_virial_grad.h source/lib/include/region.cuh source/lib/include/region.h source/lib/include/soft_min_switch.h source/lib/include/soft_min_switch_force.h source/lib/include/soft_min_switch_force_grad.h source/lib/include/soft_min_switch_virial.h source/lib/include/soft_min_switch_virial_grad.h source/lib/include/switcher.h source/lib/include/tabulate.h source/lib/include/utilities.h source/lib/src/SimulationRegion.cpp source/lib/src/coord.cc source/lib/src/env_mat.cc source/lib/src/env_mat_nvnmd.cc source/lib/src/ewald.cc source/lib/src/fmt_nlist.cc source/lib/src/gelu.cc source/lib/src/map_aparam.cc source/lib/src/neighbor_list.cc source/lib/src/pair_tab.cc source/lib/src/prod_env_mat.cc source/lib/src/prod_env_mat_nvnmd.cc source/lib/src/prod_force.cc source/lib/src/prod_force_grad.cc source/lib/src/prod_virial.cc source/lib/src/prod_virial_grad.cc source/lib/src/region.cc source/lib/src/soft_min_switch.cc source/lib/src/soft_min_switch_force.cc source/lib/src/soft_min_switch_force_grad.cc source/lib/src/soft_min_switch_virial.cc source/lib/src/soft_min_switch_virial_grad.cc source/lib/src/tabulate.cc source/lib/src/utilities.cc source/lib/src/cuda/CMakeLists.txt source/lib/src/cuda/coord.cu source/lib/src/cuda/gelu.cu source/lib/src/cuda/neighbor_list.cu source/lib/src/cuda/prod_env_mat.cu source/lib/src/cuda/prod_force.cu source/lib/src/cuda/prod_force_grad.cu source/lib/src/cuda/prod_virial.cu source/lib/src/cuda/prod_virial_grad.cu source/lib/src/cuda/region.cu source/lib/src/cuda/tabulate.cu source/lib/src/rocm/CMakeLists.txt source/lib/src/rocm/coord.hip.cu source/lib/src/rocm/gelu.hip.cu source/lib/src/rocm/neighbor_list.hip.cu source/lib/src/rocm/prod_env_mat.hip.cu source/lib/src/rocm/prod_force.hip.cu source/lib/src/rocm/prod_force_grad.hip.cu source/lib/src/rocm/prod_virial.hip.cu source/lib/src/rocm/prod_virial_grad.hip.cu source/lib/src/rocm/region.hip.cu source/lib/src/rocm/tabulate.hip.cu source/lib/tests/.gitignore source/lib/tests/CMakeLists.txt source/lib/tests/test_coord.cc source/lib/tests/test_env_mat_a.cc source/lib/tests/test_env_mat_a_mix.cc source/lib/tests/test_env_mat_a_nvnmd.cc source/lib/tests/test_env_mat_r.cc source/lib/tests/test_ewald.cc source/lib/tests/test_fmt_nlist.cc source/lib/tests/test_gelu.cc source/lib/tests/test_main.cc source/lib/tests/test_map_aparam.cc source/lib/tests/test_neighbor_list.cc source/lib/tests/test_pair_tab.cc source/lib/tests/test_prod_force_a.cc source/lib/tests/test_prod_force_grad_a.cc source/lib/tests/test_prod_force_grad_r.cc source/lib/tests/test_prod_force_r.cc source/lib/tests/test_prod_virial_a.cc source/lib/tests/test_prod_virial_grad_a.cc source/lib/tests/test_prod_virial_grad_r.cc source/lib/tests/test_prod_virial_r.cc source/lib/tests/test_simulation_region.cc source/lib/tests/test_soft_min_switch.cc source/lib/tests/test_soft_min_switch_force.cc source/lib/tests/test_soft_min_switch_force_grad.cc source/lib/tests/test_soft_min_switch_virial.cc source/lib/tests/test_soft_min_switch_virial_grad.cc source/lib/tests/test_tabulate_se_a.cc source/lib/tests/test_tabulate_se_r.cc source/lib/tests/test_tabulate_se_t.cc source/lmp/CMakeLists.txt source/lmp/Install.sh source/lmp/compute_deeptensor_atom.cpp source/lmp/compute_deeptensor_atom.h source/lmp/deepmd_fix_ttm.patch source/lmp/env.sh.in source/lmp/env_py.sh.in source/lmp/fix_dplr.cpp source/lmp/fix_dplr.h source/lmp/lammps_install_list.txt.in source/lmp/pair_deepmd.cpp source/lmp/pair_deepmd.h.in source/lmp/pppm_dplr.cpp source/lmp/pppm_dplr.h source/lmp/plugin/CMakeLists.txt source/lmp/plugin/deepmdplugin.cpp source/md/CMakeLists.txt source/md/mdnn.cc source/md/include/AdWeight.h source/md/include/Convert.h source/md/include/CosSwitch.h source/md/include/Gaussian.h source/md/include/GroFileManager.h source/md/include/HarmonicAngle.h source/md/include/HarmonicBond.h source/md/include/Integrator.h source/md/include/Interpolation.h source/md/include/LJInter.h source/md/include/LJTab.h source/md/include/MaxShift.h source/md/include/Poly.h source/md/include/RandomGenerator.h source/md/include/Statistics.h source/md/include/StringSplit.h source/md/include/TF.h source/md/include/TableFileLoader.h source/md/include/Tabulated.h source/md/include/Trajectory.h source/md/include/UnitManager.h source/md/include/XyzFileManager.h source/md/include/ZM.h source/md/include/ZMFunctions.h source/md/include/common.h source/md/include/mymath.h source/md/src/AdWeight.cc source/md/src/Convert.cc source/md/src/Gaussian.cc source/md/src/GroFileManager.cc source/md/src/HarmonicAngle.cc source/md/src/HarmonicBond.cc source/md/src/Integrator.cc source/md/src/Interpolation.cpp source/md/src/LJInter.cc source/md/src/LJTab.cc source/md/src/MaxShift.cc source/md/src/Poly.cpp source/md/src/RandomGenerator_MT19937.cc source/md/src/Statistics.cc source/md/src/StringSplit.cpp source/md/src/TF.cc source/md/src/TableFileLoader.cpp source/md/src/Tabulated.cc source/md/src/Trajectory.cc source/md/src/UnitManager.cc source/md/src/XyzFileManager.cc source/md/src/ZM.cc source/md/src/ZMFunctions.cpp source/op/CMakeLists.txt source/op/_gelu.py source/op/_map_nvnmd_grad.py source/op/_matmul_nvnmd_grad.py source/op/_prod_force_grad.py source/op/_prod_force_se_a_grad.py source/op/_prod_force_se_r_grad.py source/op/_prod_virial_grad.py source/op/_prod_virial_se_a_grad.py source/op/_prod_virial_se_r_grad.py source/op/_quantize_nvnmd_grad.py source/op/_soft_min_force_grad.py source/op/_soft_min_virial_grad.py source/op/_tabulate_grad.py source/op/_tanh2_nvnmd_grad.py source/op/_tanh4_nvnmd_grad.py source/op/custom_op.cc source/op/custom_op.h source/op/descrpt.cc source/op/descrpt_se_a_ef.cc source/op/descrpt_se_a_ef_para.cc source/op/descrpt_se_a_ef_vert.cc source/op/ewald_recp.cc source/op/gelu_multi_device.cc source/op/map_aparam.cc source/op/map_nvnmd.cc source/op/matmul_nvnmd.cc source/op/neighbor_stat.cc source/op/pair_tab.cc source/op/prod_env_mat_multi_device.cc source/op/prod_env_mat_multi_device_nvnmd.cc source/op/prod_force.cc source/op/prod_force_grad.cc source/op/prod_force_grad_multi_device.cc source/op/prod_force_multi_device.cc source/op/prod_force_se_a_grad.cc source/op/prod_force_se_r_grad.cc source/op/prod_virial.cc source/op/prod_virial_grad.cc source/op/prod_virial_grad_multi_device.cc source/op/prod_virial_multi_device.cc source/op/prod_virial_se_a_grad.cc source/op/prod_virial_se_r_grad.cc source/op/quantize_nvnmd.cc source/op/readme source/op/soft_min.cc source/op/soft_min_force.cc source/op/soft_min_force_grad.cc source/op/soft_min_virial.cc source/op/soft_min_virial_grad.cc source/op/tabulate_multi_device.cc source/op/tanh2_nvnmd.cc source/op/tanh4_nvnmd.cc source/op/unaggregated_grad.cc source/op/legacy/descrpt_se_a.cc source/op/legacy/descrpt_se_r.cc source/op/legacy/prod_force_se_a.cc source/op/legacy/prod_force_se_r.cc source/op/legacy/prod_virial_se_a.cc source/op/legacy/prod_virial_se_r.cc source/op/optimizer/parallel.cc source/op/optimizer/parallel.h source/tests/CMakeLists.txt source/tests/common.py source/tests/polar_se_a.json source/tests/test.hdf5 source/tests/test_activation_fn_gelu.py source/tests/test_adjust_sel.py source/tests/test_argument_parser.py source/tests/test_auto_batch_size.py source/tests/test_class_arg.py source/tests/test_cluster.py source/tests/test_common.py source/tests/test_compat_input.py source/tests/test_data_large_batch.py source/tests/test_data_modifier.py source/tests/test_data_modifier_shuffle.py source/tests/test_data_requirement.py source/tests/test_deepdipole.py source/tests/test_deepmd_data.py source/tests/test_deepmd_data_sys.py source/tests/test_deeppolar.py source/tests/test_deeppot_a.py source/tests/test_deeppot_r.py source/tests/test_descrpt_nonsmth.py source/tests/test_descrpt_se_a_type.py source/tests/test_descrpt_se_atten.py source/tests/test_descrpt_se_r.py source/tests/test_descrpt_sea_ef.py source/tests/test_descrpt_sea_ef_para.py source/tests/test_descrpt_sea_ef_rot.py source/tests/test_descrpt_sea_ef_vert.py source/tests/test_descrpt_smooth.py source/tests/test_dipole_se_a.py source/tests/test_dipolecharge.py source/tests/test_embedding_net.py source/tests/test_env.py source/tests/test_ewald.py source/tests/test_examples.py source/tests/test_fitting_ener_type.py source/tests/test_fitting_stat.py source/tests/test_gen_stat_data.py source/tests/test_get_potential.py source/tests/test_init_frz_model_se_a.py source/tests/test_init_frz_model_se_a_type.py source/tests/test_init_frz_model_se_atten.py source/tests/test_init_frz_model_se_r.py source/tests/test_mixed_prec_training.py source/tests/test_model_compression_se_a.py source/tests/test_model_compression_se_a_type_one_side_exclude_types.py source/tests/test_model_compression_se_r.py source/tests/test_model_compression_se_t.py source/tests/test_model_devi.py source/tests/test_model_loc_frame.py source/tests/test_model_se_a.py source/tests/test_model_se_a_aparam.py source/tests/test_model_se_a_fparam.py source/tests/test_model_se_a_srtab.py source/tests/test_model_se_a_type.py source/tests/test_model_se_atten.py source/tests/test_model_se_r.py source/tests/test_model_se_t.py source/tests/test_neighbor_stat.py source/tests/test_nvnmd_entrypoints.py source/tests/test_nvnmd_op.py source/tests/test_nvnmd_se_a.py source/tests/test_nvnmd_utils.py source/tests/test_parallel_training.py source/tests/test_polar_se_a.py source/tests/test_prod_env_mat.py source/tests/test_prod_force.py source/tests/test_prod_force_grad.py source/tests/test_prod_virial.py source/tests/test_prod_virial_grad.py source/tests/test_sel_idx.py source/tests/test_tab_nonsmth.py source/tests/test_tab_smooth.py source/tests/test_tabulate.py source/tests/test_train.py source/tests/test_transfer.py source/tests/test_type_embed.py source/tests/test_type_one_side.py source/tests/test_wfc.py source/tests/water.json source/tests/water_se_a.json source/tests/water_se_a_afparam.json source/tests/water_se_a_aparam.json source/tests/water_se_a_fparam.json source/tests/water_se_a_srtab.json source/tests/water_se_a_type.json source/tests/water_se_atten.json source/tests/water_se_atten_mixed_type.json source/tests/water_se_r.json source/tests/water_se_t.json source/tests/wfc.json source/tests/compat_inputs/water_se_a_v0.json source/tests/compat_inputs/water_se_a_v1.json source/tests/compat_inputs/water_v0.json source/tests/compat_inputs/water_v1.json source/tests/compat_inputs/water_v2.json source/tests/data_modifier/dipole.json source/tests/data_modifier/sys_10/type.raw source/tests/data_modifier/sys_10/type_map.raw source/tests/data_modifier/sys_10/set.000/atomic_dipole.npy source/tests/data_modifier/sys_10/set.000/box.npy source/tests/data_modifier/sys_10/set.000/coord.npy source/tests/data_modifier/sys_10/set.000/energy.npy source/tests/data_modifier/sys_10/set.000/force.npy source/tests/infer/convert2pb.py source/tests/infer/deepdipole.pbtxt source/tests/infer/deepdipole_fake.pbtxt source/tests/infer/deepdipole_new.pbtxt source/tests/infer/deeppolar.pbtxt source/tests/infer/deeppolar_new.pbtxt source/tests/infer/deeppot-1.pbtxt source/tests/infer/deeppot-r.pbtxt source/tests/infer/deeppot.pbtxt source/tests/infer/deeppot_descpt.txt source/tests/infer/dipolecharge_d.pbtxt source/tests/infer/dipolecharge_e.pbtxt source/tests/init_frz_model/input.json source/tests/init_frz_model/data/type.raw source/tests/init_frz_model/data/type_map.raw source/tests/init_frz_model/data/set.000/box.npy source/tests/init_frz_model/data/set.000/coord.npy source/tests/init_frz_model/data/set.000/energy.npy source/tests/init_frz_model/data/set.000/force.npy source/tests/model_compression/input.json source/tests/model_compression/data/type.raw source/tests/model_compression/data/type_map.raw source/tests/model_compression/data/set.000/box.npy source/tests/model_compression/data/set.000/coord.npy source/tests/model_compression/data/set.000/energy.npy source/tests/model_compression/data/set.000/force.npy source/tests/nvnmd/config_ref.npy source/tests/nvnmd/map_ref.npy source/tests/nvnmd/model_ref.npy source/tests/nvnmd/train_ref.json source/tests/nvnmd/train_ref2.json source/tests/nvnmd/train_ref3.json source/tests/nvnmd/weight_ref.npy source/tests/yaml_inputs/water_se_a_v1.json source/tests/yaml_inputs/water_se_a_v1.yaml source/tests/yaml_inputs/water_v1.json source/tests/yaml_inputs/water_v1.yaml