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GitHub / deepmodeling / deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

JSON API: https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/deepmodeling%2Fdeepmd-kit

Stars: 1,353
Forks: 477
Open Issues: 111

License: lgpl-3.0
Language: C++
Repo Size: 56.2 MB
Dependencies: 138

Created: over 6 years ago
Updated: 27 days ago
Last pushed: 29 days ago
Last synced: 29 days ago

Commit Stats

Commits: 2001
Authors: 77
Mean commits per author: 25.99
Development Distribution Score: 0.592
More commit stats: https://commits.ecosyste.ms/hosts/GitHub/repositories/deepmodeling/deepmd-kit

Topics: ase, c, computational-chemistry, cpp, cuda, deep-learning, deepmd, ipi, lammps, materials-science, molecular-dynamics, nodejs, potential-energy, python, pytorch, rocm, tensorflow

Files

Readme

Dependencies

setup.py pypi

.github/workflows/build_wheel.yml actions

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actions/download-artifact v3 composite
actions/setup-python v4 composite
actions/upload-artifact v3 composite
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docker/login-action 465a07811f14bebb1938fbed4728c6a1ff8901fc composite
docker/metadata-action 818d4b7b91585d195f67373fd9cb0332e31a7175 composite
docker/setup-qemu-action v2 composite
pypa/cibuildwheel v2.15 composite
pypa/gh-action-pypi-publish release/v1 composite
re-actors/alls-green release/v1 composite

.github/workflows/labeler.yml actions

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.github/workflows/mirror_gitee.yml actions

wearerequired/git-mirror-action v1 composite

.github/workflows/package_c.yml actions

actions/checkout v3 composite
actions/download-artifact v3 composite
actions/upload-artifact v3 composite
re-actors/alls-green release/v1 composite
softprops/action-gh-release v1 composite

.github/workflows/test_cc.yml actions

actions/checkout v3 composite
actions/setup-python v4 composite
codecov/codecov-action v3 composite
mpi4py/setup-mpi v1 composite
re-actors/alls-green release/v1 composite

.github/workflows/test_python.yml actions

actions/checkout v3 composite
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source/install/docker/Dockerfile docker

python 3.10 build

source/nodejs/package.json npm

node-gyp ^9.3.1 development

.github/workflows/build_cc.yml actions

actions/checkout v3 composite
actions/setup-python v4 composite
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doc/environment.yml pypi

docutils *

doc/requirements.txt pypi

pyproject.toml pypi

dargs >= 0.3.5
h5py *
importlib_metadata >=1.4; python_version < "3.8"
numpy *
packaging *
python-hostlist >= 1.21
pyyaml *
scipy *
typing_extensions python_version < "3.7"
wcmatch *

source/nodejs/yarn.lock npm

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@npmcli/move-file 2.0.1
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abbrev 1.1.1
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agentkeepalive 4.3.0
aggregate-error 3.1.0
ansi-regex 5.0.1
aproba 2.0.0
are-we-there-yet 3.0.1
balanced-match 1.0.2
brace-expansion 2.0.1
brace-expansion 1.1.11
cacache 16.1.3
chownr 2.0.0
clean-stack 2.2.0
color-support 1.1.3
concat-map 0.0.1
console-control-strings 1.1.0
debug 4.3.4
delegates 1.0.0
depd 2.0.0
emoji-regex 8.0.0
encoding 0.1.13
env-paths 2.2.1
err-code 2.0.3
fs-minipass 2.1.0
fs.realpath 1.0.0
gauge 4.0.4
glob 8.1.0
glob 7.2.3
graceful-fs 4.2.11
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https-proxy-agent 5.0.1
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infer-owner 1.0.4
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inherits 2.0.4
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is-fullwidth-code-point 3.0.0
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lru-cache 6.0.0
lru-cache 7.18.3
make-fetch-happen 10.2.1
minimatch 3.1.2
minimatch 5.1.6
minipass 5.0.0
minipass 3.3.6
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minipass-fetch 2.1.2
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util-deprecate 1.0.2
which 2.0.2
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wrappy 1.0.2
yallist 4.0.0