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QCMaterial

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Install packages

pip install -r requirements.txt

Launch a notebook server

This project is activated automatically when you launch a server in the project directory.

$ cd $(PROJECTDIR)
$ jupyter lab

Run tests

$ cd $(PROJECTDIR)
$ julia --project=@. test/runtests.jl
$ mpirun -np 2 julia --project=@. test/runtests.jl  # Only if MPI is installed on your system

Run a script file depending on QCMaterial

bash mpirun -np 2 julia --project=~/.julia/dev/QCMaterial ~/.julia/dev/QCMaterial/samples/run.jl

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qcmaterialnew's Issues

【k-ucj】1粒子軌道回転の符号の反転

【行いたいこと】
1粒子軌道回転の演算子にマイナスの符号を使いたい

【課題】

  • パラメータにマイナスをつけていたが、初期パラメータにマイナスをつけていたため、意味をなしていなかった（あと、初期パラメータ０だったので、実質何もしていなかったということに、、）

【行ったこと】

function gen_t1_kucj(a, i; sgn=1.0)
    #a^\dagger_a a_i (excitation)
    generator = FermionOperator([(a, 1), (i, 0)], sgn)
    # JW-transformation of a^\dagger_a a_i = 
    jordan_wigner(generator)
end

の1粒子のgeneratorを生成するときに、フェルミオンの演算子にマイナスの係数をつけた。
これでうまくいくか今後確認する。

M1 macにqulacsが入らない件

pip install qulacsを行うと以下のエラーが出る

$ pip install qulacs    
Collecting qulacs
  Using cached Qulacs-0.3.0.tar.gz (209 kB)
  Preparing metadata (setup.py) ... done
Building wheels for collected packages: qulacs
  Building wheel for qulacs (setup.py) ... error
  ERROR: Command errored out with exit status 1:
   command: /Users/sakurairihito/.julia/conda/3/bin/python3.9 -u -c 'import io, os, sys, setuptools, tokenize; sys.argv[0] = '"'"'/private/var/folders/p2/d5ppcv5d5g55w17wgl79ltkm0000gn/T/pip-install-6pj7mc_z/qulacs_e720006711cc4632b0363c38756a79fc/setup.py'"'"'; __file__='"'"'/private/var/folders/p2/d5ppcv5d5g55w17wgl79ltkm0000gn/T/pip-install-6pj7mc_z/qulacs_e720006711cc4632b0363c38756a79fc/setup.py'"'"';f = getattr(tokenize, '"'"'open'"'"', open)(__file__) if os.path.exists(__file__) else io.StringIO('"'"'from setuptools import setup; setup()'"'"');code = f.read().replace('"'"'\r\n'"'"', '"'"'\n'"'"');f.close();exec(compile(code, __file__, '"'"'exec'"'"'))' bdist_wheel -d /private/var/folders/p2/d5ppcv5d5g55w17wgl79ltkm0000gn/T/pip-wheel-1dzte5aj
       cwd: /private/var/folders/p2/d5ppcv5d5g55w17wgl79ltkm0000gn/T/pip-install-6pj7mc_z/qulacs_e720006711cc4632b0363c38756a79fc/
  Complete output (277 lines):
  running bdist_wheel
  running build
  running build_ext
  CMake Warning (dev) in CMakeLists.txt:
    No project() command is present.  The top-level CMakeLists.txt file must
    contain a literal, direct call to the project() command.  Add a line of
    code such as
  
      project(ProjectName)
  
    near the top of the file, but after cmake_minimum_required().
  
    CMake is pretending there is a "project(Project)" command on the first
    line.
  This warning is for project developers.  Use -Wno-dev to suppress it.
  
  -- The C compiler identification is AppleClang 13.1.6.13160021
  -- The CXX compiler identification is AppleClang 13.1.6.13160021
  -- Detecting C compiler ABI info
  -- Detecting C compiler ABI info - done
  -- Check for working C compiler: /usr/bin/gcc - skipped
  -- Detecting C compile features
  -- Detecting C compile features - done
  -- Detecting CXX compiler ABI info
  -- Detecting CXX compiler ABI info - done
  -- Check for working CXX compiler: /usr/bin/g++ - skipped
  -- Detecting CXX compile features
  -- Detecting CXX compile features - done
  CMake Deprecation Warning at CMakeLists.txt:2 (cmake_minimum_required):
    Compatibility with CMake < 2.8.12 will be removed from a future version of
    CMake.
  
    Update the VERSION argument <min> value or use a ...<max> suffix to tell
    CMake that the project does not need compatibility with older versions.
  
  
  -- SIMD SUPPORT: No
  -- CMAKE_HOST_SYSTEM_PROCESSOR = arm64
  -- USE_SIMD = No
  -- USE_OMP = Yes
  -- USE_GPU = No
  -- USE_TEST = Yes
  -- USE_PYTHON = Yes
  -- OPT_FLAGS = -mtune=native -march=native
  -- Fetch googletest for C++ testing
  CMake Deprecation Warning at build/temp.macosx-11.0-arm64-3.9/_deps/googletest_fetch-src/CMakeLists.txt:1 (cmake_minimum_required):
    Compatibility with CMake < 2.8.12 will be removed from a future version of
    CMake.
  
    Update the VERSION argument <min> value or use a ...<max> suffix to tell
    CMake that the project does not need compatibility with older versions.
  
  
  CMake Deprecation Warning at build/temp.macosx-11.0-arm64-3.9/_deps/googletest_fetch-src/googlemock/CMakeLists.txt:42 (cmake_minimum_required):
    Compatibility with CMake < 2.8.12 will be removed from a future version of
    CMake.
  
    Update the VERSION argument <min> value or use a ...<max> suffix to tell
    CMake that the project does not need compatibility with older versions.
  
  
  CMake Deprecation Warning at build/temp.macosx-11.0-arm64-3.9/_deps/googletest_fetch-src/googletest/CMakeLists.txt:49 (cmake_minimum_required):
    Compatibility with CMake < 2.8.12 will be removed from a future version of
    CMake.
  
    Update the VERSION argument <min> value or use a ...<max> suffix to tell
    CMake that the project does not need compatibility with older versions.
  
  
  -- Found PythonInterp: /Users/sakurairihito/.julia/conda/3/bin/python3.9 (found version "3.9.7")
  -- Looking for pthread.h
  -- Looking for pthread.h - found
  -- Performing Test CMAKE_HAVE_LIBC_PTHREAD
  -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success
  -- Found Threads: TRUE
  -- Fetch pybind11 for python-binding
  -- Found PythonLibs: /Users/sakurairihito/.julia/conda/3/lib/libpython3.9.dylib
  -- Performing Test HAS_CPP14_FLAG
  -- Performing Test HAS_CPP14_FLAG - Success
  -- pybind11 v2.5.0
  -- Install from pip
  -- OUTDIR = /private/var/folders/p2/d5ppcv5d5g55w17wgl79ltkm0000gn/T/pip-install-6pj7mc_z/qulacs_e720006711cc4632b0363c38756a79fc/build/lib.macosx-11.0-arm64-3.9
  -- CMAKE_SYSTEM_NAME = Darwin
  -- CMAKE_C_COMPILER = /usr/bin/gcc
  -- CMAKE_CXX_COMPILER = /usr/bin/g++
  -- CMAKE_BUILD_TYPE = Release
  -- CMAKE_CXX_FLAGS = -DVERSION_INFO=\"0.3.0\" -std=gnu++14 -pthread -fext-numeric-literals -fopenmp
  -- CMAKE_CXX_FLAGS_DEBUG = -g
  -- CMAKE_CXX_FLAGS_RELEASE = -O3 -DNDEBUG -mtune=native -march=native
  CMake Deprecation Warning at src/CMakeLists.txt:1 (cmake_minimum_required):
    Compatibility with CMake < 2.8.12 will be removed from a future version of
    CMake.
  
    Update the VERSION argument <min> value or use a ...<max> suffix to tell
    CMake that the project does not need compatibility with older versions.
  
  
  CMake Deprecation Warning at src/csim/CMakeLists.txt:1 (cmake_minimum_required):
    Compatibility with CMake < 2.8.12 will be removed from a future version of
    CMake.
  
    Update the VERSION argument <min> value or use a ...<max> suffix to tell
    CMake that the project does not need compatibility with older versions.
  
  
  CMake Deprecation Warning at src/cppsim/CMakeLists.txt:1 (cmake_minimum_required):
    Compatibility with CMake < 2.8.12 will be removed from a future version of
    CMake.
  
    Update the VERSION argument <min> value or use a ...<max> suffix to tell
    CMake that the project does not need compatibility with older versions.
  
  
  CMake Deprecation Warning at src/vqcsim/CMakeLists.txt:1 (cmake_minimum_required):
    Compatibility with CMake < 2.8.12 will be removed from a future version of
    CMake.
  
    Update the VERSION argument <min> value or use a ...<max> suffix to tell
    CMake that the project does not need compatibility with older versions.
  
  
  CMake Deprecation Warning at test/CMakeLists.txt:1 (cmake_minimum_required):
    Compatibility with CMake < 2.8.12 will be removed from a future version of
    CMake.
  
    Update the VERSION argument <min> value or use a ...<max> suffix to tell
    CMake that the project does not need compatibility with older versions.
  
  
  CMake Deprecation Warning at test/csim/CMakeLists.txt:1 (cmake_minimum_required):
    Compatibility with CMake < 2.8.12 will be removed from a future version of
    CMake.
  
    Update the VERSION argument <min> value or use a ...<max> suffix to tell
    CMake that the project does not need compatibility with older versions.
  
  
  CMake Deprecation Warning at test/cppsim/CMakeLists.txt:1 (cmake_minimum_required):
    Compatibility with CMake < 2.8.12 will be removed from a future version of
    CMake.
  
    Update the VERSION argument <min> value or use a ...<max> suffix to tell
    CMake that the project does not need compatibility with older versions.
  
  
  CMake Deprecation Warning at test/vqcsim/CMakeLists.txt:1 (cmake_minimum_required):
    Compatibility with CMake < 2.8.12 will be removed from a future version of
    CMake.
  
    Update the VERSION argument <min> value or use a ...<max> suffix to tell
    CMake that the project does not need compatibility with older versions.
  
  
  CMake Deprecation Warning at python/CMakeLists.txt:1 (cmake_minimum_required):
    Compatibility with CMake < 2.8.12 will be removed from a future version of
    CMake.
  
    Update the VERSION argument <min> value or use a ...<max> suffix to tell
    CMake that the project does not need compatibility with older versions.
  
  
  -- Performing Test HAS_FLTO
  -- Performing Test HAS_FLTO - Failed
  -- LTO disabled (not supported by the compiler and/or linker)
  CMake Warning (dev) at python/CMakeLists.txt:58 (target_link_libraries):
    Policy CMP0023 is not set: Plain and keyword target_link_libraries
    signatures cannot be mixed.  Run "cmake --help-policy CMP0023" for policy
    details.  Use the cmake_policy command to set the policy and suppress this
    warning.
  
    The keyword signature for target_link_libraries has already been used with
    the target "qulacs".  All uses of target_link_libraries with a target
    should be either all-keyword or all-plain.
  
    The uses of the keyword signature are here:
  
     * build/temp.macosx-11.0-arm64-3.9/_deps/pybind11_fetch-src/tools/pybind11Tools.cmake:179 (target_link_libraries)
  
  This warning is for project developers.  Use -Wno-dev to suppress it.
  
  CMake Deprecation Warning at benchmark/CMakeLists.txt:1 (cmake_minimum_required):
    Compatibility with CMake < 2.8.12 will be removed from a future version of
    CMake.
  
    Update the VERSION argument <min> value or use a ...<max> suffix to tell
    CMake that the project does not need compatibility with older versions.
  
  
  -- Configuring done
  CMake Warning (dev):
    Policy CMP0042 is not set: MACOSX_RPATH is enabled by default.  Run "cmake
    --help-policy CMP0042" for policy details.  Use the cmake_policy command to
    set the policy and suppress this warning.
  
    MACOSX_RPATH is not specified for the following targets:
  
     cppsim_shared
     csim_shared
     vqcsim_shared
  
  This warning is for project developers.  Use -Wno-dev to suppress it.
  
  -- Generating done
  CMake Warning:
    Manually-specified variables were not used by the project:
  
      PYTHON_SETUP_FLAG
  
  
  -- Build files have been written to: /private/var/folders/p2/d5ppcv5d5g55w17wgl79ltkm0000gn/T/pip-install-6pj7mc_z/qulacs_e720006711cc4632b0363c38756a79fc/build/temp.macosx-11.0-arm64-3.9
  [  0%] Creating directories for 'eigen'
  [  0%] Performing download step (download, verify and extract) for 'eigen'
  -- Downloading...
     dst='/private/var/folders/p2/d5ppcv5d5g55w17wgl79ltkm0000gn/T/pip-install-6pj7mc_z/qulacs_e720006711cc4632b0363c38756a79fc/build/temp.macosx-11.0-arm64-3.9/eigen/src/eigen-3.3.7.tar.gz'
     timeout='none'
     inactivity timeout='none'
  -- Using src='https://gitlab.com/libeigen/eigen/-/archive/3.3.7/eigen-3.3.7.tar.gz'
  -- Downloading... done
  -- extracting...
       src='/private/var/folders/p2/d5ppcv5d5g55w17wgl79ltkm0000gn/T/pip-install-6pj7mc_z/qulacs_e720006711cc4632b0363c38756a79fc/build/temp.macosx-11.0-arm64-3.9/eigen/src/eigen-3.3.7.tar.gz'
       dst='/private/var/folders/p2/d5ppcv5d5g55w17wgl79ltkm0000gn/T/pip-install-6pj7mc_z/qulacs_e720006711cc4632b0363c38756a79fc/build/temp.macosx-11.0-arm64-3.9/eigen/src/eigen'
  -- extracting... [tar xfz]
  -- extracting... [analysis]
  -- extracting... [rename]
  -- extracting... [clean up]
  -- extracting... done
  [  2%] No update step for 'eigen'
  [  4%] No patch step for 'eigen'
  [  6%] No configure step for 'eigen'
  [  9%] No build step for 'eigen'
  [ 11%] Performing install step for 'eigen'
  [ 11%] No test step for 'eigen'
  [ 11%] Completed 'eigen'
  [ 11%] Built target eigen
  [ 11%] Building C object src/csim/CMakeFiles/csim_static.dir/constant.c.o
  [ 13%] Building C object src/csim/CMakeFiles/csim_static.dir/init_ops_fill.c.o
  clang: error: the clang compiler does not support '-march=native'
  clang: error: the clang compiler does not support '-march=native'
  clang: error: unsupported option '-fopenmp'
  clang: error: unsupported option '-fopenmp'
  make[3]: *** [src/csim/CMakeFiles/csim_static.dir/init_ops_fill.c.o] Error 1
  make[3]: *** Waiting for unfinished jobs....
  make[3]: *** [src/csim/CMakeFiles/csim_static.dir/constant.c.o] Error 1
  make[2]: *** [src/csim/CMakeFiles/csim_static.dir/all] Error 2
  make[1]: *** [CMakeFiles/python.dir/rule] Error 2
  make: *** [python] Error 2
  Traceback (most recent call last):
    File "<string>", line 1, in <module>
    File "/private/var/folders/p2/d5ppcv5d5g55w17wgl79ltkm0000gn/T/pip-install-6pj7mc_z/qulacs_e720006711cc4632b0363c38756a79fc/setup.py", line 110, in <module>
      setup(
    File "/Users/sakurairihito/.julia/conda/3/lib/python3.9/site-packages/setuptools/__init__.py", line 153, in setup
      return distutils.core.setup(**attrs)
    File "/Users/sakurairihito/.julia/conda/3/lib/python3.9/distutils/core.py", line 148, in setup
      dist.run_commands()
    File "/Users/sakurairihito/.julia/conda/3/lib/python3.9/distutils/dist.py", line 966, in run_commands
      self.run_command(cmd)
    File "/Users/sakurairihito/.julia/conda/3/lib/python3.9/distutils/dist.py", line 985, in run_command
      cmd_obj.run()
    File "/Users/sakurairihito/.julia/conda/3/lib/python3.9/site-packages/wheel/bdist_wheel.py", line 299, in run
      self.run_command('build')
    File "/Users/sakurairihito/.julia/conda/3/lib/python3.9/distutils/cmd.py", line 313, in run_command
      self.distribution.run_command(command)
    File "/Users/sakurairihito/.julia/conda/3/lib/python3.9/distutils/dist.py", line 985, in run_command
      cmd_obj.run()
    File "/Users/sakurairihito/.julia/conda/3/lib/python3.9/distutils/command/build.py", line 135, in run
      self.run_command(cmd_name)
    File "/Users/sakurairihito/.julia/conda/3/lib/python3.9/distutils/cmd.py", line 313, in run_command
      self.distribution.run_command(command)
    File "/Users/sakurairihito/.julia/conda/3/lib/python3.9/distutils/dist.py", line 985, in run_command
      cmd_obj.run()
    File "/private/var/folders/p2/d5ppcv5d5g55w17wgl79ltkm0000gn/T/pip-install-6pj7mc_z/qulacs_e720006711cc4632b0363c38756a79fc/setup.py", line 50, in run
      self.build_extension(ext)
    File "/private/var/folders/p2/d5ppcv5d5g55w17wgl79ltkm0000gn/T/pip-install-6pj7mc_z/qulacs_e720006711cc4632b0363c38756a79fc/setup.py", line 108, in build_extension
      subprocess.check_call(['cmake', '--build', '.', '--target', 'python'] + build_args, cwd=self.build_temp)
    File "/Users/sakurairihito/.julia/conda/3/lib/python3.9/subprocess.py", line 373, in check_call
      raise CalledProcessError(retcode, cmd)
  subprocess.CalledProcessError: Command '['cmake', '--build', '.', '--target', 'python', '--config', 'Release', '--', '-j2']' returned non-zero exit status 2.
  ----------------------------------------
  ERROR: Failed building wheel for qulacs
  Running setup.py clean for qulacs
Failed to build qulacs
Installing collected packages: qulacs
    Running setup.py install for qulacs ... error
    ERROR: Command errored out with exit status 1:
     command: /Users/sakurairihito/.julia/conda/3/bin/python3.9 -u -c 'import io, os, sys, setuptools, tokenize; sys.argv[0] = '"'"'/private/var/folders/p2/d5ppcv5d5g55w17wgl79ltkm0000gn/T/pip-install-6pj7mc_z/qulacs_e720006711cc4632b0363c38756a79fc/setup.py'"'"'; __file__='"'"'/private/var/folders/p2/d5ppcv5d5g55w17wgl79ltkm0000gn/T/pip-install-6pj7mc_z/qulacs_e720006711cc4632b0363c38756a79fc/setup.py'"'"';f = getattr(tokenize, '"'"'open'"'"', open)(__file__) if os.path.exists(__file__) else io.StringIO('"'"'from setuptools import setup; setup()'"'"');code = f.read().replace('"'"'\r\n'"'"', '"'"'\n'"'"');f.close();exec(compile(code, __file__, '"'"'exec'"'"'))' install --record /private/var/folders/p2/d5ppcv5d5g55w17wgl79ltkm0000gn/T/pip-record-5kg2zvmd/install-record.txt --single-version-externally-managed --compile --install-headers /Users/sakurairihito/.julia/conda/3/include/python3.9/qulacs
         cwd: /private/var/folders/p2/d5ppcv5d5g55w17wgl79ltkm0000gn/T/pip-install-6pj7mc_z/qulacs_e720006711cc4632b0363c38756a79fc/
    Complete output (281 lines):
    running install
    /Users/sakurairihito/.julia/conda/3/lib/python3.9/site-packages/setuptools/command/install.py:34: SetuptoolsDeprecationWarning: setup.py install is deprecated. Use build and pip and other standards-based tools.
      warnings.warn(
    running build
    running build_ext
    CMake Warning (dev) in CMakeLists.txt:
      No project() command is present.  The top-level CMakeLists.txt file must
      contain a literal, direct call to the project() command.  Add a line of
      code such as
    
        project(ProjectName)
    
      near the top of the file, but after cmake_minimum_required().
    
      CMake is pretending there is a "project(Project)" command on the first
      line.
    This warning is for project developers.  Use -Wno-dev to suppress it.
    
    -- The C compiler identification is AppleClang 13.1.6.13160021
    -- The CXX compiler identification is AppleClang 13.1.6.13160021
    -- Detecting C compiler ABI info
    -- Detecting C compiler ABI info - done
    -- Check for working C compiler: /usr/bin/gcc - skipped
    -- Detecting C compile features
    -- Detecting C compile features - done
    -- Detecting CXX compiler ABI info
    -- Detecting CXX compiler ABI info - done
    -- Check for working CXX compiler: /usr/bin/g++ - skipped
    -- Detecting CXX compile features
    -- Detecting CXX compile features - done
    CMake Deprecation Warning at CMakeLists.txt:2 (cmake_minimum_required):
      Compatibility with CMake < 2.8.12 will be removed from a future version of
      CMake.
    
      Update the VERSION argument <min> value or use a ...<max> suffix to tell
      CMake that the project does not need compatibility with older versions.
    
    
    -- SIMD SUPPORT: No
    -- CMAKE_HOST_SYSTEM_PROCESSOR = arm64
    -- USE_SIMD = No
    -- USE_OMP = Yes
    -- USE_GPU = No
    -- USE_TEST = Yes
    -- USE_PYTHON = Yes
    -- OPT_FLAGS = -mtune=native -march=native
    -- Fetch googletest for C++ testing
    CMake Deprecation Warning at build/temp.macosx-11.0-arm64-3.9/_deps/googletest_fetch-src/CMakeLists.txt:1 (cmake_minimum_required):
      Compatibility with CMake < 2.8.12 will be removed from a future version of
      CMake.
    
      Update the VERSION argument <min> value or use a ...<max> suffix to tell
      CMake that the project does not need compatibility with older versions.
    
    
    CMake Deprecation Warning at build/temp.macosx-11.0-arm64-3.9/_deps/googletest_fetch-src/googlemock/CMakeLists.txt:42 (cmake_minimum_required):
      Compatibility with CMake < 2.8.12 will be removed from a future version of
      CMake.
    
      Update the VERSION argument <min> value or use a ...<max> suffix to tell
      CMake that the project does not need compatibility with older versions.
    
    
    CMake Deprecation Warning at build/temp.macosx-11.0-arm64-3.9/_deps/googletest_fetch-src/googletest/CMakeLists.txt:49 (cmake_minimum_required):
      Compatibility with CMake < 2.8.12 will be removed from a future version of
      CMake.
    
      Update the VERSION argument <min> value or use a ...<max> suffix to tell
      CMake that the project does not need compatibility with older versions.
    
    
    -- Found PythonInterp: /Users/sakurairihito/.julia/conda/3/bin/python3.9 (found version "3.9.7")
    -- Looking for pthread.h
    -- Looking for pthread.h - found
    -- Performing Test CMAKE_HAVE_LIBC_PTHREAD
    -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success
    -- Found Threads: TRUE
    -- Fetch pybind11 for python-binding
    -- Found PythonLibs: /Users/sakurairihito/.julia/conda/3/lib/libpython3.9.dylib
    -- Performing Test HAS_CPP14_FLAG
    -- Performing Test HAS_CPP14_FLAG - Success
    -- pybind11 v2.5.0
    -- Install from pip
    -- OUTDIR = /private/var/folders/p2/d5ppcv5d5g55w17wgl79ltkm0000gn/T/pip-install-6pj7mc_z/qulacs_e720006711cc4632b0363c38756a79fc/build/lib.macosx-11.0-arm64-3.9
    -- CMAKE_SYSTEM_NAME = Darwin
    -- CMAKE_C_COMPILER = /usr/bin/gcc
    -- CMAKE_CXX_COMPILER = /usr/bin/g++
    -- CMAKE_BUILD_TYPE = Release
    -- CMAKE_CXX_FLAGS = -DVERSION_INFO=\"0.3.0\" -std=gnu++14 -pthread -fext-numeric-literals -fopenmp
    -- CMAKE_CXX_FLAGS_DEBUG = -g
    -- CMAKE_CXX_FLAGS_RELEASE = -O3 -DNDEBUG -mtune=native -march=native
    CMake Deprecation Warning at src/CMakeLists.txt:1 (cmake_minimum_required):
      Compatibility with CMake < 2.8.12 will be removed from a future version of
      CMake.
    
      Update the VERSION argument <min> value or use a ...<max> suffix to tell
      CMake that the project does not need compatibility with older versions.
    
    
    CMake Deprecation Warning at src/csim/CMakeLists.txt:1 (cmake_minimum_required):
      Compatibility with CMake < 2.8.12 will be removed from a future version of
      CMake.
    
      Update the VERSION argument <min> value or use a ...<max> suffix to tell
      CMake that the project does not need compatibility with older versions.
    
    
    CMake Deprecation Warning at src/cppsim/CMakeLists.txt:1 (cmake_minimum_required):
      Compatibility with CMake < 2.8.12 will be removed from a future version of
      CMake.
    
      Update the VERSION argument <min> value or use a ...<max> suffix to tell
      CMake that the project does not need compatibility with older versions.
    
    
    CMake Deprecation Warning at src/vqcsim/CMakeLists.txt:1 (cmake_minimum_required):
      Compatibility with CMake < 2.8.12 will be removed from a future version of
      CMake.
    
      Update the VERSION argument <min> value or use a ...<max> suffix to tell
      CMake that the project does not need compatibility with older versions.
    
    
    CMake Deprecation Warning at test/CMakeLists.txt:1 (cmake_minimum_required):
      Compatibility with CMake < 2.8.12 will be removed from a future version of
      CMake.
    
      Update the VERSION argument <min> value or use a ...<max> suffix to tell
      CMake that the project does not need compatibility with older versions.
    
    
    CMake Deprecation Warning at test/csim/CMakeLists.txt:1 (cmake_minimum_required):
      Compatibility with CMake < 2.8.12 will be removed from a future version of
      CMake.
    
      Update the VERSION argument <min> value or use a ...<max> suffix to tell
      CMake that the project does not need compatibility with older versions.
    
    
    CMake Deprecation Warning at test/cppsim/CMakeLists.txt:1 (cmake_minimum_required):
      Compatibility with CMake < 2.8.12 will be removed from a future version of
      CMake.
    
      Update the VERSION argument <min> value or use a ...<max> suffix to tell
      CMake that the project does not need compatibility with older versions.
    
    
    CMake Deprecation Warning at test/vqcsim/CMakeLists.txt:1 (cmake_minimum_required):
      Compatibility with CMake < 2.8.12 will be removed from a future version of
      CMake.
    
      Update the VERSION argument <min> value or use a ...<max> suffix to tell
      CMake that the project does not need compatibility with older versions.
    
    
    CMake Deprecation Warning at python/CMakeLists.txt:1 (cmake_minimum_required):
      Compatibility with CMake < 2.8.12 will be removed from a future version of
      CMake.
    
      Update the VERSION argument <min> value or use a ...<max> suffix to tell
      CMake that the project does not need compatibility with older versions.
    
    
    -- Performing Test HAS_FLTO
    -- Performing Test HAS_FLTO - Failed
    -- LTO disabled (not supported by the compiler and/or linker)
    CMake Warning (dev) at python/CMakeLists.txt:58 (target_link_libraries):
      Policy CMP0023 is not set: Plain and keyword target_link_libraries
      signatures cannot be mixed.  Run "cmake --help-policy CMP0023" for policy
      details.  Use the cmake_policy command to set the policy and suppress this
      warning.
    
      The keyword signature for target_link_libraries has already been used with
      the target "qulacs".  All uses of target_link_libraries with a target
      should be either all-keyword or all-plain.
    
      The uses of the keyword signature are here:
    
       * build/temp.macosx-11.0-arm64-3.9/_deps/pybind11_fetch-src/tools/pybind11Tools.cmake:179 (target_link_libraries)
    
    This warning is for project developers.  Use -Wno-dev to suppress it.
    
    CMake Deprecation Warning at benchmark/CMakeLists.txt:1 (cmake_minimum_required):
      Compatibility with CMake < 2.8.12 will be removed from a future version of
      CMake.
    
      Update the VERSION argument <min> value or use a ...<max> suffix to tell
      CMake that the project does not need compatibility with older versions.
    
    
    -- Configuring done
    CMake Warning (dev):
      Policy CMP0042 is not set: MACOSX_RPATH is enabled by default.  Run "cmake
      --help-policy CMP0042" for policy details.  Use the cmake_policy command to
      set the policy and suppress this warning.
    
      MACOSX_RPATH is not specified for the following targets:
    
       cppsim_shared
       csim_shared
       vqcsim_shared
    
    This warning is for project developers.  Use -Wno-dev to suppress it.
    
    -- Generating done
    CMake Warning:
      Manually-specified variables were not used by the project:
    
        PYTHON_SETUP_FLAG
    
    
    -- Build files have been written to: /private/var/folders/p2/d5ppcv5d5g55w17wgl79ltkm0000gn/T/pip-install-6pj7mc_z/qulacs_e720006711cc4632b0363c38756a79fc/build/temp.macosx-11.0-arm64-3.9
    [  0%] Creating directories for 'eigen'
    [  0%] Performing download step (download, verify and extract) for 'eigen'
    -- Downloading...
       dst='/private/var/folders/p2/d5ppcv5d5g55w17wgl79ltkm0000gn/T/pip-install-6pj7mc_z/qulacs_e720006711cc4632b0363c38756a79fc/build/temp.macosx-11.0-arm64-3.9/eigen/src/eigen-3.3.7.tar.gz'
       timeout='none'
       inactivity timeout='none'
    -- Using src='https://gitlab.com/libeigen/eigen/-/archive/3.3.7/eigen-3.3.7.tar.gz'
    -- Downloading... done
    -- extracting...
         src='/private/var/folders/p2/d5ppcv5d5g55w17wgl79ltkm0000gn/T/pip-install-6pj7mc_z/qulacs_e720006711cc4632b0363c38756a79fc/build/temp.macosx-11.0-arm64-3.9/eigen/src/eigen-3.3.7.tar.gz'
         dst='/private/var/folders/p2/d5ppcv5d5g55w17wgl79ltkm0000gn/T/pip-install-6pj7mc_z/qulacs_e720006711cc4632b0363c38756a79fc/build/temp.macosx-11.0-arm64-3.9/eigen/src/eigen'
    -- extracting... [tar xfz]
    -- extracting... [analysis]
    -- extracting... [rename]
    -- extracting... [clean up]
    -- extracting... done
    [  2%] No update step for 'eigen'
    [  4%] No patch step for 'eigen'
    [  6%] No configure step for 'eigen'
    [  9%] No build step for 'eigen'
    [ 11%] Performing install step for 'eigen'
    [ 11%] No test step for 'eigen'
    [ 11%] Completed 'eigen'
    [ 11%] Built target eigen
    [ 11%] Building C object src/csim/CMakeFiles/csim_static.dir/constant.c.o
    [ 13%] Building C object src/csim/CMakeFiles/csim_static.dir/init_ops_fill.c.o
    clang: error: the clang compiler does not support '-march=native'
    clang: clang: error: unsupported option '-fopenmp'
    error: the clang compiler does not support '-march=native'
    clang: error: unsupported option '-fopenmp'
    make[3]: *** [src/csim/CMakeFiles/csim_static.dir/init_ops_fill.c.o] Error 1
    make[3]: *** Waiting for unfinished jobs....
    make[3]: *** [src/csim/CMakeFiles/csim_static.dir/constant.c.o] Error 1
    make[2]: *** [src/csim/CMakeFiles/csim_static.dir/all] Error 2
    make[1]: *** [CMakeFiles/python.dir/rule] Error 2
    make: *** [python] Error 2
    Traceback (most recent call last):
      File "<string>", line 1, in <module>
      File "/private/var/folders/p2/d5ppcv5d5g55w17wgl79ltkm0000gn/T/pip-install-6pj7mc_z/qulacs_e720006711cc4632b0363c38756a79fc/setup.py", line 110, in <module>
        setup(
      File "/Users/sakurairihito/.julia/conda/3/lib/python3.9/site-packages/setuptools/__init__.py", line 153, in setup
        return distutils.core.setup(**attrs)
      File "/Users/sakurairihito/.julia/conda/3/lib/python3.9/distutils/core.py", line 148, in setup
        dist.run_commands()
      File "/Users/sakurairihito/.julia/conda/3/lib/python3.9/distutils/dist.py", line 966, in run_commands
        self.run_command(cmd)
      File "/Users/sakurairihito/.julia/conda/3/lib/python3.9/distutils/dist.py", line 985, in run_command
        cmd_obj.run()
      File "/Users/sakurairihito/.julia/conda/3/lib/python3.9/site-packages/setuptools/command/install.py", line 68, in run
        return orig.install.run(self)
      File "/Users/sakurairihito/.julia/conda/3/lib/python3.9/distutils/command/install.py", line 546, in run
        self.run_command('build')
      File "/Users/sakurairihito/.julia/conda/3/lib/python3.9/distutils/cmd.py", line 313, in run_command
        self.distribution.run_command(command)
      File "/Users/sakurairihito/.julia/conda/3/lib/python3.9/distutils/dist.py", line 985, in run_command
        cmd_obj.run()
      File "/Users/sakurairihito/.julia/conda/3/lib/python3.9/distutils/command/build.py", line 135, in run
        self.run_command(cmd_name)
      File "/Users/sakurairihito/.julia/conda/3/lib/python3.9/distutils/cmd.py", line 313, in run_command
        self.distribution.run_command(command)
      File "/Users/sakurairihito/.julia/conda/3/lib/python3.9/distutils/dist.py", line 985, in run_command
        cmd_obj.run()
      File "/private/var/folders/p2/d5ppcv5d5g55w17wgl79ltkm0000gn/T/pip-install-6pj7mc_z/qulacs_e720006711cc4632b0363c38756a79fc/setup.py", line 50, in run
        self.build_extension(ext)
      File "/private/var/folders/p2/d5ppcv5d5g55w17wgl79ltkm0000gn/T/pip-install-6pj7mc_z/qulacs_e720006711cc4632b0363c38756a79fc/setup.py", line 108, in build_extension
        subprocess.check_call(['cmake', '--build', '.', '--target', 'python'] + build_args, cwd=self.build_temp)
      File "/Users/sakurairihito/.julia/conda/3/lib/python3.9/subprocess.py", line 373, in check_call
        raise CalledProcessError(retcode, cmd)
    subprocess.CalledProcessError: Command '['cmake', '--build', '.', '--target', 'python', '--config', 'Release', '--', '-j2']' returned non-zero exit status 2.
    ----------------------------------------
ERROR: Command errored out with exit status 1: /Users/sakurairihito/.julia/conda/3/bin/python3.9 -u -c 'import io, os, sys, setuptools, tokenize; sys.argv[0] = '"'"'/private/var/folders/p2/d5ppcv5d5g55w17wgl79ltkm0000gn/T/pip-install-6pj7mc_z/qulacs_e720006711cc4632b0363c38756a79fc/setup.py'"'"'; __file__='"'"'/private/var/folders/p2/d5ppcv5d5g55w17wgl79ltkm0000gn/T/pip-install-6pj7mc_z/qulacs_e720006711cc4632b0363c38756a79fc/setup.py'"'"';f = getattr(tokenize, '"'"'open'"'"', open)(__file__) if os.path.exists(__file__) else io.StringIO('"'"'from setuptools import setup; setup()'"'"');code = f.read().replace('"'"'\r\n'"'"', '"'"'\n'"'"');f.close();exec(compile(code, __file__, '"'"'exec'"'"'))' install --record /private/var/folders/p2/d5ppcv5d5g55w17wgl79ltkm0000gn/T/pip-record-5kg2zvmd/install-record.txt --single-version-externally-managed --compile --install-headers /Users/sakurairihito/.julia/conda/3/include/python3.9/qulacs Check the logs for full command output.

k-ucjの単体テストucc.kucj【２サイトハバードモデル】で失敗する。

k-ucjの単体テストucc.kucj【２サイトハバードモデル】で失敗する。

circuit = kucj(n_qubit)

でテストに失敗している模様。

この原因をさらに調べると、

src/uccsd.jlのkucj関数の

add_parametric_circuit_using_generator!(circuit, generator, 0.0)

で失敗していることがわかった。

これまでに調べたこと

circuit = kucj(n_qubit)ではなく、
circuit = uccgsdに変更するとテストが通る。

量子回路の形が変わったことから、インターフェースの部分のバグが見えている可能性がある。バグを再現できる一番簡単な量子回路を探してみる？

エラー

ucc.kucj: Error During Test at /workspaces/QCMaterialNew/test/ucc.jl:228
  Got exception outside of a @test
  BoundsError: attempt to access 3-element Vector{Float64} at index [4]
  Stacktrace:
    [1] getindex
      @ ./array.jl:861 [inlined]
    [2] pauli_coeff
      @ /workspaces/QCMaterialNew/src/uccsd.jl:39 [inlined]
    [3] update_circuit_param!(circuit::UCCQuantumCircuit, thetas::Vector{Float64})
      @ QCMaterial /workspaces/QCMaterialNew/src/uccsd.jl:112
    [4] (::var"#cost#3"{UCCQuantumCircuit, OFQubitOperator, Int64, Int64})(theta_list::Vector{Float64})
      @ Main /workspaces/QCMaterialNew/test/ucc.jl:271
    [5] macro expansion
      @ /workspaces/QCMaterialNew/test/ucc.jl:279 [inlined]
    [6] macro expansion
      @ /usr/local/julia/share/julia/stdlib/v1.7/Test/src/Test.jl:1283 [inlined]
    [7] top-level scope
      @ /workspaces/QCMaterialNew/test/ucc.jl:230
    [8] include(mod::Module, _path::String)
      @ Base ./Base.jl:418
    [9] exec_options(opts::Base.JLOptions)
      @ Base ./client.jl:292
   [10] _start()
      @ Base ./client.jl:495
Test Summary: | Error  Total
ucc.kucj      |     1      1
ERROR: LoadError: Some tests did not pass: 0 passed, 0 failed, 1 errored, 0 broken.
in expression starting at /workspaces/QCMaterialNew/test/ucc.jl:228

github pagesのビルドに失敗した 

Run actions/jekyll-build-pages@v1
[2](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:2)
  with:
[3](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:3)
    source: ./docs
[4](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:4)
    destination: ./docs/_site
[5](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:5)
    future: false
[6](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:6)
    build_revision: 011c05069d89283efcfd0bf4c1d4c30f63dbf501
[7](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:7)
    verbose: true
[8](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:8)
    token: ***
[9](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:9)
/usr/bin/docker run --name ghcrioactionsjekyllbuildpagesv103_71d959 --label 294b31 --workdir /github/workspace --rm -e INPUT_SOURCE -e INPUT_DESTINATION -e INPUT_FUTURE -e INPUT_BUILD_REVISION -e INPUT_VERBOSE -e INPUT_TOKEN -e HOME -e GITHUB_JOB -e GITHUB_REF -e GITHUB_SHA -e GITHUB_REPOSITORY -e GITHUB_REPOSITORY_OWNER -e GITHUB_RUN_ID -e GITHUB_RUN_NUMBER -e GITHUB_RETENTION_DAYS -e GITHUB_RUN_ATTEMPT -e GITHUB_ACTOR -e GITHUB_WORKFLOW -e GITHUB_HEAD_REF -e GITHUB_BASE_REF -e GITHUB_EVENT_NAME -e GITHUB_SERVER_URL -e GITHUB_API_URL -e GITHUB_GRAPHQL_URL -e GITHUB_REF_NAME -e GITHUB_REF_PROTECTED -e GITHUB_REF_TYPE -e GITHUB_WORKSPACE -e GITHUB_ACTION -e GITHUB_EVENT_PATH -e GITHUB_ACTION_REPOSITORY -e GITHUB_ACTION_REF -e GITHUB_PATH -e GITHUB_ENV -e GITHUB_STEP_SUMMARY -e RUNNER_OS -e RUNNER_ARCH -e RUNNER_NAME -e RUNNER_TOOL_CACHE -e RUNNER_TEMP -e RUNNER_WORKSPACE -e ACTIONS_RUNTIME_URL -e ACTIONS_RUNTIME_TOKEN -e ACTIONS_CACHE_URL -e ACTIONS_ID_TOKEN_REQUEST_URL -e ACTIONS_ID_TOKEN_REQUEST_TOKEN -e GITHUB_ACTIONS=true -e CI=true -v "/var/run/docker.sock":"/var/run/docker.sock" -v "/home/runner/work/_temp/_github_home":"/github/home" -v "/home/runner/work/_temp/_github_workflow":"/github/workflow" -v "/home/runner/work/_temp/_runner_file_commands":"/github/file_commands" -v "/home/runner/work/QCMaterialNew/QCMaterialNew":"/github/workspace" ghcr.io/actions/jekyll-build-pages:v1.0.3
[10](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:10)
Configuration file: none
[11](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:11)
  Logging at level: debug
[12](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:12)
      GitHub Pages: github-pages v226
[13](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:13)
      GitHub Pages: jekyll v3.9.2
[14](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:14)
             Theme: jekyll-theme-primer
[15](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:15)
      Theme source: /usr/local/bundle/gems/jekyll-theme-primer-0.6.0
[16](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:16)
         Requiring: jekyll-github-metadata
[17](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:17)
  Conversion error: Jekyll::Converters::Scss encountered an error while converting 'assets/css/style.scss':
[18](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:18)
                    No such file or directory @ dir_chdir - /github/workspace/docs
[19](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:19)
/usr/local/bundle/gems/jekyll-sass-converter-1.5.2/lib/jekyll/converters/scss.rb:86:in `chdir': No such file or directory @ dir_chdir - /github/workspace/docs (Errno::ENOENT)
[20](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:20)
	from /usr/local/bundle/gems/jekyll-sass-converter-1.5.2/lib/jekyll/converters/scss.rb:86:in `sass_load_paths'
[21](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:21)
	from /usr/local/bundle/gems/jekyll-sass-converter-1.5.2/lib/jekyll/converters/scss.rb:114:in `sass_configs'
[22](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:22)
	from /usr/local/bundle/gems/jekyll-sass-converter-1.5.2/lib/jekyll/converters/scss.rb:119:in `convert'
[23](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:23)
	from /usr/local/bundle/gems/jekyll-3.9.2/lib/jekyll/renderer.rb:101:in `block in convert'
[24](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:24)
	from /usr/local/bundle/gems/jekyll-3.9.2/lib/jekyll/renderer.rb:99:in `each'
[25](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:25)
	from /usr/local/bundle/gems/jekyll-3.9.2/lib/jekyll/renderer.rb:99:in `reduce'
[26](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:26)
	from /usr/local/bundle/gems/jekyll-3.9.2/lib/jekyll/renderer.rb:99:in `convert'
[27](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:27)
	from /usr/local/bundle/gems/jekyll-3.9.2/lib/jekyll/renderer.rb:83:in `render_document'
[28](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:28)
	from /usr/local/bundle/gems/jekyll-3.9.2/lib/jekyll/renderer.rb:62:in `run'
[29](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:29)
	from /usr/local/bundle/gems/jekyll-3.9.2/lib/jekyll/site.rb:479:in `render_regenerated'
[30](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:30)
	from /usr/local/bundle/gems/jekyll-3.9.2/lib/jekyll/site.rb:472:in `block in render_pages'
[31](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:31)
	from /usr/local/bundle/gems/jekyll-3.9.2/lib/jekyll/site.rb:471:in `each'
[32](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:32)
	from /usr/local/bundle/gems/jekyll-3.9.2/lib/jekyll/site.rb:471:in `render_pages'
[33](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:33)
	from /usr/local/bundle/gems/jekyll-3.9.2/lib/jekyll/site.rb:192:in `render'
[34](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:34)
	from /usr/local/bundle/gems/jekyll-3.9.2/lib/jekyll/site.rb:71:in `process'
[35](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:35)
	from /usr/local/bundle/gems/jekyll-3.9.2/lib/jekyll/command.rb:28:in `process_site'
[36](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:36)
	from /usr/local/bundle/gems/jekyll-3.9.2/lib/jekyll/commands/build.rb:65:in `build'
[37](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:37)
	from /usr/local/bundle/gems/jekyll-3.9.2/lib/jekyll/commands/build.rb:36:in `process'
[38](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:38)
	from /usr/local/bundle/gems/github-pages-226/bin/github-pages:70:in `block (3 levels) in <top (required)>'
[39](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:39)
	from /usr/local/bundle/gems/mercenary-0.3.6/lib/mercenary/command.rb:220:in `block in execute'
[40](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:40)
	from /usr/local/bundle/gems/mercenary-0.3.6/lib/mercenary/command.rb:220:in `each'
[41](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:41)
	from /usr/local/bundle/gems/mercenary-0.3.6/lib/mercenary/command.rb:220:in `execute'
[42](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:42)
	from /usr/local/bundle/gems/mercenary-0.3.6/lib/mercenary/program.rb:42:in `go'
[43](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:43)
	from /usr/local/bundle/gems/mercenary-0.3.6/lib/mercenary.rb:19:in `program'
[44](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:44)
	from /usr/local/bundle/gems/github-pages-226/bin/github-pages:6:in `<top (required)>'
[45](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:45)
	from /usr/local/bundle/bin/github-pages:23:in `load'
[46](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:46)
	from /usr/local/bundle/bin/github-pages:23:in `<main>'
[47](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:47)
         Requiring: jekyll-seo-tag
[48](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:48)
         Requiring: jekyll-coffeescript
[49](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:49)
         Requiring: jekyll-commonmark-ghpages
[50](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:50)
         Requiring: jekyll-gist
[51](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:51)
         Requiring: jekyll-github-metadata
[52](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:52)
         Requiring: jekyll-paginate
[53](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:53)
         Requiring: jekyll-relative-links
[54](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:54)
         Requiring: jekyll-optional-front-matter
[55](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:55)
         Requiring: jekyll-readme-index
[56](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:56)
         Requiring: jekyll-default-layout
[57](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:57)
         Requiring: jekyll-titles-from-headings
[58](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:58)
   GitHub Metadata: Initializing...
[59](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:59)
            Source: /github/workspace/./docs
[60](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:60)
       Destination: /github/workspace/./docs/_site
[61](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:61)
 Incremental build: disabled. Enable with --incremental
[62](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:62)
      Generating... 
[63](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:63)
        Generating: JekyllOptionalFrontMatter::Generator finished in 1.09e-05 seconds.
[64](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:64)
        Generating: JekyllReadmeIndex::Generator finished in 6.2e-06 seconds.
[65](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:65)
        Generating: Jekyll::Paginate::Pagination finished in 3.3e-06 seconds.
[66](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:66)
        Generating: JekyllRelativeLinks::Generator finished in 2.64e-05 seconds.
[67](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:67)
        Generating: JekyllDefaultLayout::Generator finished in 1.18e-05 seconds.
[68](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:68)
        Generating: JekyllTitlesFromHeadings::Generator finished in 8.1e-06 seconds.
[69](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:69)
         Rendering: assets/css/style.scss
[70](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:70)
  Pre-Render Hooks: assets/css/style.scss
[71](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:71)
  Rendering Markup: assets/css/style.scss
[72](https://github.com/sakurairihito/QCMaterialNew/runs/6257067878?check_suite_focus=true#step:4:72)
github-pages 226 | Error:  No such file or directory @ dir_chdir - /github/workspace/docs

dockerfileの作成に失敗

以下の記事を参考に、ドッカーイメージを作ろうとしたが、ビルドで失敗した

=> CACHED [qcmaterialnew_jupyter  9/11] WORKDIR /work                       0.0s
 => CACHED [qcmaterialnew_jupyter 10/11] COPY ./Project.toml /work/Project.  0.0s
 => ERROR [qcmaterialnew_jupyter 11/11] RUN julia --project=/work -e 'usin  10.7s
------
 > [qcmaterialnew_jupyter 11/11] RUN julia --project=/work -e 'using Pkg;    Pkg.instantiate();    Pkg.precompile()' &&     julia -e 'using InteractiveUtils; versioninfo()':
#23 2.148     Updating registry at `~/.julia/registries/General`
#23 9.508 ERROR: expected the file `src/QCMaterial.jl` to exist for package `QCMaterial` at `/work`
#23 9.866 Stacktrace:
#23 9.866   [1] pkgerror(msg::String)
#23 9.981     @ Pkg.Types /buildworker/worker/package_linuxaarch64/build/usr/share/julia/stdlib/v1.6/Pkg/src/Types.jl:55
#23 10.02   [2] read_package(path::String)
#23 10.02     @ Pkg.Types /buildworker/worker/package_linuxaarch64/build/usr/share/julia/stdlib/v1.6/Pkg/src/Types.jl:439
#23 10.02   [3] collect_project!(ctx::Pkg.Types.Context, pkg::Pkg.Types.PackageSpec, path::String, deps_map::Dict{Base.UUID, Vector{Pkg.Types.PackageSpec}})
#23 10.02     @ Pkg.Operations /buildworker/worker/package_linuxaarch64/build/usr/share/julia/stdlib/v1.6/Pkg/src/Operations.jl:270
#23 10.02   [4] collect_fixed!(ctx::Pkg.Types.Context, pkgs::Vector{Pkg.Types.PackageSpec}, names::Dict{Base.UUID, String})
#23 10.03     @ Pkg.Operations /buildworker/worker/package_linuxaarch64/build/usr/share/julia/stdlib/v1.6/Pkg/src/Operations.jl:320
#23 10.03   [5] resolve_versions!(ctx::Pkg.Types.Context, pkgs::Vector{Pkg.Types.PackageSpec})
#23 10.03     @ Pkg.Operations /buildworker/worker/package_linuxaarch64/build/usr/share/julia/stdlib/v1.6/Pkg/src/Operations.jl:378
#23 10.03   [6] up(ctx::Pkg.Types.Context, pkgs::Vector{Pkg.Types.PackageSpec}, level::Pkg.Types.UpgradeLevel)
#23 10.03     @ Pkg.Operations /buildworker/worker/package_linuxaarch64/build/usr/share/julia/stdlib/v1.6/Pkg/src/Operations.jl:1316
#23 10.03   [7] up(ctx::Pkg.Types.Context, pkgs::Vector{Pkg.Types.PackageSpec}; level::Pkg.Types.UpgradeLevel, mode::Pkg.Types.PackageMode, update_registry::Bool, kwargs::Base.Iterators.Pairs{Union{}, Union{}, Tuple{}, NamedTuple{(), Tuple{}}})
#23 10.06     @ Pkg.API /buildworker/worker/package_linuxaarch64/build/usr/share/julia/stdlib/v1.6/Pkg/src/API.jl:254
#23 10.06   [8] #up#39
#23 10.06     @ /buildworker/worker/package_linuxaarch64/build/usr/share/julia/stdlib/v1.6/Pkg/src/API.jl:77 [inlined]
#23 10.06   [9] instantiate(ctx::Pkg.Types.Context; manifest::Nothing, update_registry::Bool, verbose::Bool, platform::Base.BinaryPlatforms.Platform, allow_autoprecomp::Bool, kwargs::Base.Iterators.Pairs{Union{}, Union{}, Tuple{}, NamedTuple{(), Tuple{}}})
#23 10.06     @ Pkg.API /buildworker/worker/package_linuxaarch64/build/usr/share/julia/stdlib/v1.6/Pkg/src/API.jl:1291
#23 10.06  [10] instantiate
#23 10.06     @ /buildworker/worker/package_linuxaarch64/build/usr/share/julia/stdlib/v1.6/Pkg/src/API.jl:1276 [inlined]
#23 10.06  [11] #instantiate#246
#23 10.06     @ /buildworker/worker/package_linuxaarch64/build/usr/share/julia/stdlib/v1.6/Pkg/src/API.jl:1272 [inlined]
#23 10.06  [12] instantiate()
#23 10.06     @ Pkg.API /buildworker/worker/package_linuxaarch64/build/usr/share/julia/stdlib/v1.6/Pkg/src/API.jl:1272
#23 10.06  [13] top-level scope
#23 10.06     @ none:1
------
failed to solve: rpc error: code = Unknown desc = executor failed running [/bin/sh -c julia --project=/work -e 'using Pkg;    Pkg.instantiate();    Pkg.precompile()' &&     julia -e 'using InteractiveUtils; versioninfo()']: exit code: 1

エラー文は以下

#23 9.508 ERROR: expected the file `src/QCMaterial.jl` to exist for package `QCMaterial` at `/work`

パッケージQCMaterial at /work　に　src/QCMaterial.jlがあることを期待しているが、存在していない？

M1マックで、QCMaterialNεwのドッカーファイルが開かない

エラーメッセージ

#10 1041.2 Collecting pytz
#10 1041.2   Downloading pytz-2022.1-py2.py3-none-any.whl (503 kB)
#10 1042.7      ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 503.5/503.5 KB 337.0 kB/s eta 0:00:00
#10 1044.7 Collecting grpcio<2.0dev,>=1.29.0
#10 1044.7   Downloading grpcio-1.44.0-cp39-cp39-manylinux_2_17_aarch64.whl (54.4 MB)
#10 1282.5      ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 54.4/54.4 MB 285.8 kB/s eta 0:00:00
#10 1282.6 Collecting zipp>=0.5
#10 1282.6   Downloading zipp-3.8.0-py3-none-any.whl (5.4 kB)
#10 1282.7 Collecting parso<0.9.0,>=0.8.0
#10 1282.8   Downloading parso-0.8.3-py2.py3-none-any.whl (100 kB)
#10 1283.0      ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 100.8/100.8 KB 386.7 kB/s eta 0:00:00
#10 1283.2 Collecting pyrsistent!=0.17.0,!=0.17.1,!=0.17.2,>=0.14.0
#10 1283.2   Downloading pyrsistent-0.18.1.tar.gz (100 kB)
#10 1283.7      ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 100.5/100.5 KB 283.2 kB/s eta 0:00:00
#10 1283.8   Installing build dependencies: started
#10 1290.3   Installing build dependencies: finished with status 'done'
#10 1290.3   Getting requirements to build wheel: started
#10 1290.8   Getting requirements to build wheel: finished with status 'done'
#10 1290.8   Preparing metadata (pyproject.toml): started
#10 1291.2   Preparing metadata (pyproject.toml): finished with status 'done'
#10 1291.5 Collecting fonttools>=4.22.0
#10 1291.5   Downloading fonttools-4.33.3-py3-none-any.whl (930 kB)
#10 1297.4      ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 930.9/930.9 KB 158.6 kB/s eta 0:00:00
#10 1297.7 Collecting cycler>=0.10
#10 1297.7   Downloading cycler-0.11.0-py3-none-any.whl (6.4 kB)
#10 1299.7 Collecting pillow>=6.2.0
#10 1299.8   Downloading Pillow-9.1.0-cp39-cp39-manylinux_2_17_aarch64.manylinux2014_aarch64.whl (4.3 MB)
#10 1322.1      ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 4.3/4.3 MB 189.9 kB/s eta 0:00:00
#10 1322.4 Collecting kiwisolver>=1.0.1
#10 1322.4   Downloading kiwisolver-1.4.2-cp39-cp39-manylinux_2_17_aarch64.manylinux2014_aarch64.whl (1.4 MB)
#10 1328.9      ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 1.4/1.4 MB 216.0 kB/s eta 0:00:00
#10 1329.0 Collecting ptyprocess>=0.5
#10 1329.0   Downloading ptyprocess-0.7.0-py2.py3-none-any.whl (13 kB)
#10 1329.3 Collecting wcwidth
#10 1329.3   Downloading wcwidth-0.2.5-py2.py3-none-any.whl (30 kB)
#10 1329.8 Collecting argon2-cffi-bindings
#10 1329.8   Downloading argon2_cffi_bindings-21.2.0-cp36-abi3-manylinux_2_17_aarch64.manylinux2014_aarch64.whl (80 kB)
#10 1330.1      ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 80.6/80.6 KB 330.5 kB/s eta 0:00:00
#10 1330.2 Collecting asttokens
#10 1330.3   Downloading asttokens-2.0.5-py2.py3-none-any.whl (20 kB)
#10 1330.4 Collecting executing
#10 1330.4   Downloading executing-0.8.3-py2.py3-none-any.whl (16 kB)
#10 1330.6 Collecting pure-eval
#10 1330.7   Downloading pure_eval-0.2.2-py3-none-any.whl (11 kB)
#10 1330.9 Collecting rsa<5,>=3.1.4
#10 1330.9   Downloading rsa-4.8-py3-none-any.whl (39 kB)
#10 1331.2 Collecting cachetools<5.0,>=2.0.0
#10 1331.3   Downloading cachetools-4.2.4-py3-none-any.whl (10 kB)
#10 1331.5 Collecting pyasn1-modules>=0.2.1
#10 1331.6   Downloading pyasn1_modules-0.2.8-py2.py3-none-any.whl (155 kB)
#10 1332.3      ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 155.3/155.3 KB 223.6 kB/s eta 0:00:00
#10 1333.0 Collecting cffi>=1.0.1
#10 1333.0   Downloading cffi-1.15.0-cp39-cp39-manylinux_2_17_aarch64.manylinux2014_aarch64.whl (447 kB)
#10 1334.6      ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 447.6/447.6 KB 284.0 kB/s eta 0:00:00
#10 1334.7 Collecting pycparser
#10 1334.7   Downloading pycparser-2.21-py2.py3-none-any.whl (118 kB)
#10 1336.4      ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 118.7/118.7 KB 70.1 kB/s eta 0:00:00
#10 1336.5 Collecting pyasn1<0.5.0,>=0.4.6
#10 1336.5   Downloading pyasn1-0.4.8-py2.py3-none-any.whl (77 kB)
#10 1337.1      ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 77.1/77.1 KB 155.7 kB/s eta 0:00:00
#10 1337.1 Building wheels for collected packages: jupyter-nbextensions-configurator, jupyter-pluto-proxy, pyscf, qulacs, jupyter-latex-envs, psutil, pubchempy, pyrsistent
#10 1337.1   Building wheel for jupyter-nbextensions-configurator (setup.py): started
#10 1337.8   Building wheel for jupyter-nbextensions-configurator (setup.py): finished with status 'done'
#10 1337.8   Created wheel for jupyter-nbextensions-configurator: filename=jupyter_nbextensions_configurator-0.4.1-py2.py3-none-any.whl size=465844 sha256=5c6eb237a067dd2e3dca130a8db01fe96282e25642a7daa0c873c71638d1829c
#10 1337.8   Stored in directory: /tmp/pip-ephem-wheel-cache-4seg_do5/wheels/94/62/cd/233da8580d4e1228ab3fbede758ab1b97174bf9d9cea095049
#10 1337.8   Building wheel for jupyter-pluto-proxy (setup.py): started
#10 1338.4   Building wheel for jupyter-pluto-proxy (setup.py): finished with status 'done'
#10 1338.4   Created wheel for jupyter-pluto-proxy: filename=jupyter_pluto_proxy-0.1.0-py3-none-any.whl size=3187 sha256=5127165b4044cdfbbcaa8fb8853ef56b4b6c6634e1d81951ff2ccf7c7f53393b
#10 1338.4   Stored in directory: /tmp/pip-ephem-wheel-cache-4seg_do5/wheels/d6/89/4c/d246f56646e1761edc384ee655eb07cae124869a49b2e86c65
#10 1338.4   Building wheel for pyscf (setup.py): started
#10 1338.7   Building wheel for pyscf (setup.py): finished with status 'error'
#10 1338.7   error: subprocess-exited-with-error
#10 1338.7   
#10 1338.7   × python setup.py bdist_wheel did not run successfully.
#10 1338.7   │ exit code: 1
#10 1338.7   ╰─> [6 lines of output]
#10 1338.7       running bdist_wheel
#10 1338.7       running build
#10 1338.7       running build_ext
#10 1338.7       Configuring extensions
#10 1338.7       cmake -S/tmp/pip-install-hrho4h4j/pyscf_602c56890c874e72a540343ca7595723/pyscf/lib -Bbuild/temp.linux-aarch64-cpython-39
#10 1338.7       error: command 'cmake' failed: No such file or directory
#10 1338.7       [end of output]
#10 1338.7   
#10 1338.7   note: This error originates from a subprocess, and is likely not a problem with pip.
#10 1338.7   ERROR: Failed building wheel for pyscf
#10 1338.7   Running setup.py clean for pyscf
#10 1338.9   Building wheel for qulacs (setup.py): started
#10 1339.2   Building wheel for qulacs (setup.py): finished with status 'error'
#10 1339.2   error: subprocess-exited-with-error
#10 1339.2   
#10 1339.2   × python setup.py bdist_wheel did not run successfully.
#10 1339.2   │ exit code: 1
#10 1339.2   ╰─> [54 lines of output]
#10 1339.2       running bdist_wheel
#10 1339.2       running build
#10 1339.2       running build_ext
#10 1339.2       Traceback (most recent call last):
#10 1339.2         File "/tmp/pip-install-hrho4h4j/qulacs_58ab42329fd942809fdd0b0fedea528b/setup.py", line 43, in run
#10 1339.2           out = subprocess.check_output(['cmake', '--version'])
#10 1339.2         File "/usr/lib/python3.9/subprocess.py", line 424, in check_output
#10 1339.2           return run(*popenargs, stdout=PIPE, timeout=timeout, check=True,
#10 1339.2         File "/usr/lib/python3.9/subprocess.py", line 505, in run
#10 1339.2           with Popen(*popenargs, **kwargs) as process:
#10 1339.2         File "/usr/lib/python3.9/subprocess.py", line 951, in __init__
#10 1339.2           self._execute_child(args, executable, preexec_fn, close_fds,
#10 1339.2         File "/usr/lib/python3.9/subprocess.py", line 1823, in _execute_child
#10 1339.2           raise child_exception_type(errno_num, err_msg, err_filename)
#10 1339.2       FileNotFoundError: [Errno 2] No such file or directory: 'cmake'
#10 1339.2       
#10 1339.2       During handling of the above exception, another exception occurred:
#10 1339.2       
#10 1339.2       Traceback (most recent call last):
#10 1339.2         File "<string>", line 2, in <module>
#10 1339.2         File "<pip-setuptools-caller>", line 34, in <module>
#10 1339.2         File "/tmp/pip-install-hrho4h4j/qulacs_58ab42329fd942809fdd0b0fedea528b/setup.py", line 110, in <module>
#10 1339.2           setup(
#10 1339.2         File "/usr/local/lib/python3.9/dist-packages/setuptools/__init__.py", line 87, in setup
#10 1339.2           return distutils.core.setup(**attrs)
#10 1339.2         File "/usr/local/lib/python3.9/dist-packages/setuptools/_distutils/core.py", line 148, in setup
#10 1339.2           return run_commands(dist)
#10 1339.2         File "/usr/local/lib/python3.9/dist-packages/setuptools/_distutils/core.py", line 163, in run_commands
#10 1339.2           dist.run_commands()
#10 1339.2         File "/usr/local/lib/python3.9/dist-packages/setuptools/_distutils/dist.py", line 967, in run_commands
#10 1339.2           self.run_command(cmd)
#10 1339.2         File "/usr/local/lib/python3.9/dist-packages/setuptools/dist.py", line 1214, in run_command
#10 1339.2           super().run_command(command)
#10 1339.2         File "/usr/local/lib/python3.9/dist-packages/setuptools/_distutils/dist.py", line 986, in run_command
#10 1339.2           cmd_obj.run()
#10 1339.2         File "/usr/local/lib/python3.9/dist-packages/wheel/bdist_wheel.py", line 299, in run
#10 1339.2           self.run_command('build')
#10 1339.2         File "/usr/local/lib/python3.9/dist-packages/setuptools/_distutils/cmd.py", line 313, in run_command
#10 1339.2           self.distribution.run_command(command)
#10 1339.2         File "/usr/local/lib/python3.9/dist-packages/setuptools/dist.py", line 1214, in run_command
#10 1339.2           super().run_command(command)
#10 1339.2         File "/usr/local/lib/python3.9/dist-packages/setuptools/_distutils/dist.py", line 986, in run_command
#10 1339.2           cmd_obj.run()
#10 1339.2         File "/usr/local/lib/python3.9/dist-packages/setuptools/_distutils/command/build.py", line 136, in run
#10 1339.2           self.run_command(cmd_name)
#10 1339.2         File "/usr/local/lib/python3.9/dist-packages/setuptools/_distutils/cmd.py", line 313, in run_command
#10 1339.2           self.distribution.run_command(command)
#10 1339.2         File "/usr/local/lib/python3.9/dist-packages/setuptools/dist.py", line 1214, in run_command
#10 1339.2           super().run_command(command)
#10 1339.2         File "/usr/local/lib/python3.9/dist-packages/setuptools/_distutils/dist.py", line 986, in run_command
#10 1339.2           cmd_obj.run()
#10 1339.2         File "/tmp/pip-install-hrho4h4j/qulacs_58ab42329fd942809fdd0b0fedea528b/setup.py", line 45, in run
#10 1339.2           raise RuntimeError("CMake must be installed to build the following extensions: " +
#10 1339.2       RuntimeError: CMake must be installed to build the following extensions: qulacs
#10 1339.2       [end of output]
#10 1339.2   
#10 1339.2   note: This error originates from a subprocess, and is likely not a problem with pip.
#10 1339.2   ERROR: Failed building wheel for qulacs
#10 1339.2   Running setup.py clean for qulacs
#10 1339.4   Building wheel for jupyter-latex-envs (setup.py): started
#10 1340.1   Building wheel for jupyter-latex-envs (setup.py): finished with status 'done'
#10 1340.1   Created wheel for jupyter-latex-envs: filename=jupyter_latex_envs-1.4.6-py2.py3-none-any.whl size=963413 sha256=67d38a8da1eff2abe43a35b8cd944644f04cacce0c24471c8e4579dc966852ed
#10 1340.1   Stored in directory: /tmp/pip-ephem-wheel-cache-4seg_do5/wheels/f7/b5/78/f5b899dd8fc137fe0bfe26b382713f6d171c9eac2fb1fa091f
#10 1340.1   Building wheel for psutil (setup.py): started
#10 1341.3   Building wheel for psutil (setup.py): finished with status 'done'
#10 1341.3   Created wheel for psutil: filename=psutil-5.9.0-cp39-cp39-linux_aarch64.whl size=280714 sha256=ec3b3d65e2bdfc16fef5eadd4da40cccdaa9aabab6f2b035f09e8a8920f7388d
#10 1341.3   Stored in directory: /tmp/pip-ephem-wheel-cache-4seg_do5/wheels/18/df/c6/0de32e601da3868ca8a1df2a3c2ccd94604b820fbd1083b245
#10 1341.3   Building wheel for pubchempy (setup.py): started
#10 1341.8   Building wheel for pubchempy (setup.py): finished with status 'done'
#10 1341.8   Created wheel for pubchempy: filename=PubChemPy-1.0.4-py3-none-any.whl size=13834 sha256=fdb89bdec96bbad137ad6b2381126520482556ed9ae0eac74264058f6e7fdc0f
#10 1341.8   Stored in directory: /tmp/pip-ephem-wheel-cache-4seg_do5/wheels/84/45/0e/b597debba098119b642eaf728ae1883d23ad8ea2a9366f2ded
#10 1341.8   Building wheel for pyrsistent (pyproject.toml): started
#10 1342.7   Building wheel for pyrsistent (pyproject.toml): finished with status 'done'
#10 1342.7   Created wheel for pyrsistent: filename=pyrsistent-0.18.1-cp39-cp39-linux_aarch64.whl size=106127 sha256=56eaad708598e810bedba9a7b979331d52b1fcf924607de1f3be8be72e412ef4
#10 1342.7   Stored in directory: /tmp/pip-ephem-wheel-cache-4seg_do5/wheels/87/fe/e6/fc8deeb581a41e462eafaf19fee96f51cdc8391e0be1c8088a
#10 1342.7 Successfully built jupyter-nbextensions-configurator jupyter-pluto-proxy jupyter-latex-envs psutil pubchempy pyrsistent
#10 1342.7 Failed to build pyscf qulacs
#10 1343.1 Installing collected packages: webencodings, wcwidth, sortedcontainers, simpervisor, Send2Trash, qulacs, pytz, pyasn1, pure-eval, pubchempy, ptyprocess, pickleshare, mypy-extensions, mpmath, mistune, jupyter-highlight-selected-word, json5, ipython-genutils, iniconfig, fastjsonschema, executing, certifi, backcall, zipp, websocket-client, webio-jupyterlab-provider, webio_jupyter_extension, urllib3, typing-extensions, traitlets, tqdm, tornado, tomli, toml, tinycss2, sympy, soupsieve, sniffio, six, rsa, pyzmq, pyyaml, pyrsistent, pyparsing, pygments, pycparser, pycodestyle, pyasn1-modules, py, psutil, protobuf, prompt-toolkit, prometheus-client, pluggy, platformdirs, pillow, pexpect, pathspec, parso, pandocfilters, numpy, networkx, nest-asyncio, multidict, mdurl, MarkupSafe, lxml, kiwisolver, jupyterlab-widgets, jupyterlab-pygments, isort, idna, frozenlist, fonttools, entrypoints, duet, defusedxml, decorator, debugpy, cycler, click, charset-normalizer, cachetools, babel, attrs, async-timeout, yarl, terminado, scipy, requests, python-dateutil, packaging, matplotlib-inline, markdown-it-py, jupyter-core, jsonschema, jinja2, jedi, importlib-metadata, h5py, grpcio, googleapis-common-protos, google-auth, cffi, bleach, black, beautifulsoup4, autopep8, asttokens, anyio, aiosignal, stack-data, qtpy, pytest, pyscf, pandas, nbformat, mdit-py-plugins, matplotlib, jupyter-client, google-api-core, deprecation, argon2-cffi-bindings, aiohttp, nbclient, jupytext, ipython, cirq-core, argon2-cffi, nbconvert, ipykernel, cirq-google, qtconsole, openfermion, notebook, jupyter-server, jupyter-console, widgetsnbextension, openfermionpyscf, notebook-shim, jupyterlab-server, jupyter-server-proxy, jupyter-latex-envs, jupyter-contrib-core, nbclassic, jupyter-pluto-proxy, jupyter-nbextensions-configurator, ipywidgets, jupyterlab, jupyter-contrib-nbextensions, jupyter, jupyterlab_code_formatter
#10 1343.2   Running setup.py install for qulacs: started
#10 1343.5   Running setup.py install for qulacs: finished with status 'error'
#10 1343.5   error: subprocess-exited-with-error
#10 1343.5   
#10 1343.5   × Running setup.py install for qulacs did not run successfully.
#10 1343.5   │ exit code: 1
#10 1343.5   ╰─> [58 lines of output]
#10 1343.5       running install
#10 1343.5       /usr/local/lib/python3.9/dist-packages/setuptools/command/install.py:34: SetuptoolsDeprecationWarning: setup.py install is deprecated. Use build and pip and other standards-based tools.
#10 1343.5         warnings.warn(
#10 1343.5       running build
#10 1343.5       running build_ext
#10 1343.5       Traceback (most recent call last):
#10 1343.5         File "/tmp/pip-install-hrho4h4j/qulacs_58ab42329fd942809fdd0b0fedea528b/setup.py", line 43, in run
#10 1343.5           out = subprocess.check_output(['cmake', '--version'])
#10 1343.5         File "/usr/lib/python3.9/subprocess.py", line 424, in check_output
#10 1343.5           return run(*popenargs, stdout=PIPE, timeout=timeout, check=True,
#10 1343.5         File "/usr/lib/python3.9/subprocess.py", line 505, in run
#10 1343.5           with Popen(*popenargs, **kwargs) as process:
#10 1343.5         File "/usr/lib/python3.9/subprocess.py", line 951, in __init__
#10 1343.5           self._execute_child(args, executable, preexec_fn, close_fds,
#10 1343.5         File "/usr/lib/python3.9/subprocess.py", line 1823, in _execute_child
#10 1343.5           raise child_exception_type(errno_num, err_msg, err_filename)
#10 1343.5       FileNotFoundError: [Errno 2] No such file or directory: 'cmake'
#10 1343.5       
#10 1343.5       During handling of the above exception, another exception occurred:
#10 1343.5       
#10 1343.5       Traceback (most recent call last):
#10 1343.5         File "<string>", line 2, in <module>
#10 1343.5         File "<pip-setuptools-caller>", line 34, in <module>
#10 1343.5         File "/tmp/pip-install-hrho4h4j/qulacs_58ab42329fd942809fdd0b0fedea528b/setup.py", line 110, in <module>
#10 1343.5           setup(
#10 1343.5         File "/usr/local/lib/python3.9/dist-packages/setuptools/__init__.py", line 87, in setup
#10 1343.5           return distutils.core.setup(**attrs)
#10 1343.5         File "/usr/local/lib/python3.9/dist-packages/setuptools/_distutils/core.py", line 148, in setup
#10 1343.5           return run_commands(dist)
#10 1343.5         File "/usr/local/lib/python3.9/dist-packages/setuptools/_distutils/core.py", line 163, in run_commands
#10 1343.5           dist.run_commands()
#10 1343.5         File "/usr/local/lib/python3.9/dist-packages/setuptools/_distutils/dist.py", line 967, in run_commands
#10 1343.5           self.run_command(cmd)
#10 1343.5         File "/usr/local/lib/python3.9/dist-packages/setuptools/dist.py", line 1214, in run_command
#10 1343.5           super().run_command(command)
#10 1343.5         File "/usr/local/lib/python3.9/dist-packages/setuptools/_distutils/dist.py", line 986, in run_command
#10 1343.5           cmd_obj.run()
#10 1343.5         File "/usr/local/lib/python3.9/dist-packages/setuptools/command/install.py", line 68, in run
#10 1343.5           return orig.install.run(self)
#10 1343.5         File "/usr/local/lib/python3.9/dist-packages/setuptools/_distutils/command/install.py", line 670, in run
#10 1343.5           self.run_command('build')
#10 1343.5         File "/usr/local/lib/python3.9/dist-packages/setuptools/_distutils/cmd.py", line 313, in run_command
#10 1343.5           self.distribution.run_command(command)
#10 1343.5         File "/usr/local/lib/python3.9/dist-packages/setuptools/dist.py", line 1214, in run_command
#10 1343.5           super().run_command(command)
#10 1343.5         File "/usr/local/lib/python3.9/dist-packages/setuptools/_distutils/dist.py", line 986, in run_command
#10 1343.5           cmd_obj.run()
#10 1343.5         File "/usr/local/lib/python3.9/dist-packages/setuptools/_distutils/command/build.py", line 136, in run
#10 1343.5           self.run_command(cmd_name)
#10 1343.5         File "/usr/local/lib/python3.9/dist-packages/setuptools/_distutils/cmd.py", line 313, in run_command
#10 1343.5           self.distribution.run_command(command)
#10 1343.5         File "/usr/local/lib/python3.9/dist-packages/setuptools/dist.py", line 1214, in run_command
#10 1343.5           super().run_command(command)
#10 1343.5         File "/usr/local/lib/python3.9/dist-packages/setuptools/_distutils/dist.py", line 986, in run_command
#10 1343.5           cmd_obj.run()
#10 1343.5         File "/tmp/pip-install-hrho4h4j/qulacs_58ab42329fd942809fdd0b0fedea528b/setup.py", line 45, in run
#10 1343.5           raise RuntimeError("CMake must be installed to build the following extensions: " +
#10 1343.5       RuntimeError: CMake must be installed to build the following extensions: qulacs
#10 1343.5       [end of output]
#10 1343.5   
#10 1343.5   note: This error originates from a subprocess, and is likely not a problem with pip.
#10 1343.5 error: legacy-install-failure
#10 1343.5 
#10 1343.5 × Encountered error while trying to install package.
#10 1343.5 ╰─> qulacs
#10 1343.5 
#10 1343.5 note: This is an issue with the package mentioned above, not pip.
#10 1343.5 hint: See above for output from the failure.
------
executor failed running [/bin/sh -c curl -kL https://bootstrap.pypa.io/get-pip.py | python3 &&     pip3 install     jupyter     jupyterlab     jupytext     ipywidgets     jupyter-contrib-nbextensions     jupyter-nbextensions-configurator     jupyter-server-proxy     nbconvert     ipykernel     git+https://github.com/IllumiDesk/jupyter-pluto-proxy.git     jupyterlab_code_formatter autopep8 isort black     webio_jupyter_extension     webio-jupyterlab-provider     openfermion     pyscf     openfermionpyscf     qulacs     &&     echo Done]: exit code: 1
[1769416 ms] Error: Command failed: docker build -f /Users/sakurairihito/Documents/QCMaterial/dmft_vqs/code/QCMaterialNew/QCMaterialNew/Dockerfile -t vsc-qcmaterialnew-2f44391d4121ee3539842dd27b80b95b /Users/sakurairihito/Documents/QCMaterial/dmft_vqs/code/QCMaterialNew/QCMaterialNew
[1769417 ms]     at Lu (/Users/sakurairihito/.vscode/extensions/ms-vscode-remote.remote-containers-0.231.6/dist/spec-node/devContainersSpecCLI.js:219:3210)
[1769417 ms]     at runMicrotasks (<anonymous>)
[1769417 ms]     at processTicksAndRejections (node:internal/process/task_queues:96:5)
[1769417 ms]     at async xR (/Users/sakurairihito/.vscode/extensions/ms-vscode-remote.remote-containers-0.231.6/dist/spec-node/devContainersSpecCLI.js:219:1558)
[1769418 ms]     at async Hw (/Users/sakurairihito/.vscode/extensions/ms-vscode-remote.remote-containers-0.231.6/dist/spec-node/devContainersSpecCLI.js:219:585)
[1769418 ms]     at async IR (/Users/sakurairihito/.vscode/extensions/ms-vscode-remote.remote-containers-0.231.6/dist/spec-node/devContainersSpecCLI.js:224:2024)
[1769419 ms]     at async Xw (/Users/sakurairihito/.vscode/extensions/ms-vscode-remote.remote-containers-0.231.6/dist/spec-node/devContainersSpecCLI.js:224:3221)
[1769419 ms]     at async kR (/Users/sakurairihito/.vscode/extensions/ms-vscode-remote.remote-containers-0.231.6/dist/spec-node/devContainersSpecCLI.js:224:13925)
[1769419 ms]     at async TR (/Users/sakurairihito/.vscode/extensions/ms-vscode-remote.remote-containers-0.231.6/dist/spec-node/devContainersSpecCLI.js:224:13650)
[1769423 ms] Exit code 1
[1769426 ms] Command failed: /Applications/Visual Studio Code.app/Contents/MacOS/Electron /Users/sakurairihito/.vscode/extensions/ms-vscode-remote.remote-containers-0.231.6/dist/spec-node/devContainersSpecCLI.js up --container-data-folder .vscode-server/data/Machine --container-system-data-folder /var/vscode-server --workspace-folder /Users/sakurairihito/Documents/QCMaterial/dmft_vqs/code/QCMaterialNew/QCMaterialNew --workspace-mount-consistency cached --id-label vsch.local.folder=/Users/sakurairihito/Documents/QCMaterial/dmft_vqs/code/QCMaterialNew/QCMaterialNew --id-label vsch.quality=stable --log-level debug --config /Users/sakurairihito/Documents/QCMaterial/dmft_vqs/code/QCMaterialNew/QCMaterialNew/.devcontainer/devcontainer.json --mount type=volume,source=vscode,target=/vscode,external=true --skip-post-create --update-remote-user-uid-default on --mount-workspace-git-root true
[1769426 ms] Exit code 1

qulacsが入らないのが原因みたいです。

k-ucjの実装上の課題

ucjでやること

  • 少なくとも一粒子演算子の生成子に虚数をつける必要がある？
  • e^{-K}の-Kのマイナスをつける必要がある。
  • １粒子演算子の最後と最初のパラメータの値を揃える必要がある。
  • これをk回繰り返した時の実装
  • １粒子の演算子で、軌道のペアが同じ時は、スピン軌道にかかわらず同じパラメータの値が入ること
  • 2粒子の演算子で、軌道に関して、スピン軌道に関して対称性を満たす必要性あり。

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