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Zekun Shimavenlin
Zekun Shi
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OSS (#14)
* align C code with python code * draft * draft * draft * use hemi for the cuda c++ templates * update * fix device code * nicer log * update runner * fix lint * update runner * fix lint * fix * update bazel build * fix lint * fix lint * [wip] xla custom call * [wip] fix bazel files * fix lint * fix example test * add grad test * wip * add xc grad test * add density test * add n_nabla test * refactor config * [wip] scf * fix lint * add xc mixing * add more test systems * fix lint * handle charge * meta opt * cpplint and static cudart in bazel * allow using rks on H * refactor meta opt * make xc name case insensitive * update readme * update readme * fix * fix --------- Co-authored-by: linmin <[email protected]>
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.bazelrc

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build --@rules_cuda//cuda:cuda_targets=sm_61,sm_80
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build --@rules_cuda//cuda:enable_cuda
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build --@rules_cuda//cuda:copts=-std=c++17
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build --repo_env=CUDA_DIR=/opt/cuda
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build --repo_env=CUDA_PATH=/opt/cuda
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build --repo_env=CC=gcc-12
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# TODO: check whether both env var are needed
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build --action_env=CUDA_PATH=/opt/cuda
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build --action_env=CC=gcc-12
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# build --python_path=/home/zekun/workspace/d4ft/.venv/bin/python
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build --action_env=BAZEL_LINKLIBS=-l%:libstdc++.a:-lm
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build --action_env=BAZEL_LINKOPTS=-static-libgcc
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build --incompatible_strict_action_env --cxxopt=-std=c++17 --host_cxxopt=-std=c++17 --client_env=BAZEL_CXXOPTS=-std=c++17
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build:debug --compilation_mode=dbg -s
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build:test --copt=-g0 --copt=-O3 --copt=-DNDEBUG --copt=-msse --copt=-msse2 --copt=-mmmx
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build:release --copt=-g0 --copt=-O3 --copt=-DNDEBUG --copt=-msse --copt=-msse2 --copt=-mmmx
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build:clang-tidy --aspects @bazel_clang_tidy//clang_tidy:clang_tidy.bzl%clang_tidy_aspect
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build:clang-tidy --@bazel_clang_tidy//:clang_tidy_config=//:clang_tidy_config
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build:clang-tidy --output_groups=report

.clang-format

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BasedOnStyle: Google
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DerivePointerAlignment: false
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PointerAlignment: Left

.clang-tidy

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# Copyright 2022 Garena Online Private Limited
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#
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# Licensed under the Apache License, Version 2.0 (the "License");
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# you may not use this file except in compliance with the License.
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# You may obtain a copy of the License at
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#
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# http://www.apache.org/licenses/LICENSE-2.0
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#
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# Unless required by applicable law or agreed to in writing, software
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# distributed under the License is distributed on an "AS IS" BASIS,
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# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
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# See the License for the specific language governing permissions and
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# limitations under the License.
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---
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Checks: '
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bugprone-*,
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clang-analyzer-*,
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google-*,
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modernize-*,
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performance-*,
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portability-*,
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readability-*,
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-bugprone-easily-swappable-parameters,
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-bugprone-implicit-widening-of-multiplication-result,
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-bugprone-narrowing-conversions,
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-modernize-use-trailing-return-type,
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-readability-function-cognitive-complexity,
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-readability-identifier-length,
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-readability-magic-numbers,
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-readability-static-accessed-through-instance,
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-readability-uppercase-literal-suffix,
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'
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CheckOptions:
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- { key: readability-identifier-naming.ClassCase, value: CamelCase }
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- { key: readability-identifier-naming.EnumCase, value: CamelCase }
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- { key: readability-identifier-naming.FunctionCase, value: CamelCase }
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- { key: readability-identifier-naming.GlobalConstantCase, value: UPPER_CASE }
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- { key: readability-identifier-naming.MemberCase, value: lower_case }
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- { key: readability-identifier-naming.MemberSuffix, value: _ }
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- { key: readability-identifier-naming.PublicMemberCase, value: lower_case }
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- { key: readability-identifier-naming.TypeAliasCase, value: CamelCase }
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- { key: readability-identifier-naming.ConstantMemberCase, value: CamelCase }
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- { key: readability-identifier-naming.ConstantMemberPrefix, value: k }
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- { key: readability-identifier-naming.GlobalConstantCase, value: CamelCase }
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- { key: readability-identifier-naming.GlobalConstantPrefix, value: k }
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- { key: readability-identifier-naming.NamespaceCase, value: lower_case }
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- { key: readability-identifier-naming.StructCase, value: CamelCase }
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- { key: readability-identifier-naming.UnionCase, value: CamelCase }
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- { key: readability-identifier-naming.VariableCase, value: lower_case }
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WarningsAsErrors: '*'
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HeaderFilterRegex: '/envpool/'
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AnalyzeTemporaryDtors: true

.github/workflows/lint.yml

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- name: isort and yapf
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run: |
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make py-format
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- name: cpplint
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run: |
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make cpplint
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- name: clang-format
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run: |
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make clang-format
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- name: buildifier
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run: |
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make buildifier

.github/workflows/test.yml

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jobs:
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test:
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runs-on: ubuntu-18.04
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container:
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image: ghcr.io/sail-sg/jax-xc-image:latest
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runs-on: ubuntu-latest
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steps:
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- name: Cancel previous run
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uses: styfle/[email protected]
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- uses: actions/checkout@v3
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- name: Test
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run: |
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eval "$(pyenv init -)" && pyenv global 3.8-dev
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pip install -r requirements.txt
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bazel test --test_output=all --remote_cache=http://${{ secrets.BAZEL_CACHE }}:8080 //tests/...
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make bazel-test
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- name: Run clang-tidy
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run: |
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make clang-tidy

.gitignore

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*tmp*
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*viztracer*
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*profiler*
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/compile_commands.json
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*.whl

.gitlab-ci.yml

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.readthedocs.yaml

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# Copyright 2023 Garena Online Private Limited
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#
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# Licensed under the Apache License, Version 2.0 (the "License");
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# you may not use this file except in compliance with the License.
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# You may obtain a copy of the License at
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#
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# http://www.apache.org/licenses/LICENSE-2.0
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#
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# Unless required by applicable law or agreed to in writing, software
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# distributed under the License is distributed on an "AS IS" BASIS,
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# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
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# See the License for the specific language governing permissions and
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# limitations under the License.
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version: 2
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build:

BUILD

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load("@pip_requirements//:requirements.bzl", "requirement")
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filegroup(
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name = "clang_tidy_config",
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data = [".clang-tidy"],
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)
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py_binary(
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name = "setup",
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srcs = [
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"setup.py",
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],
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data = [
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"README.md",
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"setup.cfg",
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"//d4ft",
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],
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main = "setup.py",
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python_version = "PY3",
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deps = [
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requirement("setuptools"),
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requirement("wheel"),
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],
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)

LICENSE

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MANIFEST.in

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include LICENSE

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