try new qcfractal 0.50 (psi4#3049)

* Update ecosystem.yml * Update azure-pipelines-windows.yml * Update run_psi4.py * Update azure-pipelines-windows.yml * Update azure-pipelines-windows.yml * Update azure-pipelines-windows.yml * Update azure-pipelines-windows.yml * Update azure-pipelines-windows.yml * Update azure-pipelines-windows.yml * Update azure-pipelines-windows.yml * merged changes (psi4#3063) * Update azure-pipelines-windows.yml * Update azure-pipelines.yml * Update ecosystem.yml * filepath * more * try new qcel * qcf back * undo * fix * more * back to published qcel * new llvm for windows * the snowflake has merged
EricaCMitchell · Nov 3, 2023 · cf2c6ad · cf2c6ad
1 parent df9a0dd
commit cf2c6ad
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Showing 9 changed files with 90 additions and 48 deletions.
diff --git a/.azure-pipelines/azure-pipelines-linux.yml b/.azure-pipelines/azure-pipelines-linux.yml
@@ -20,7 +20,7 @@ jobs:
 
       gcc_latest:
         CXX_COMPILER: 'g++'
-        PYTHON_VER: '3.9'
+        PYTHON_VER: '3.12'
         C_COMPILER: 'gcc'
         F_COMPILER: 'gfortran'
         BUILD_TYPE: 'release'
@@ -94,10 +94,10 @@ jobs:
         blas=*=mkl \
         mkl-include \
         networkx \
-        pytest>=7.0.1 \
+        conda-forge::pytest>=7.0.1 \
         eigen \
-        boost-cpp \
-        pytest-xdist \
+        libboost-headers \
+        conda-forge::pytest-xdist \
         msgpack-python \
         conda-forge::qcelemental \
         conda-forge::qcengine \

diff --git a/.azure-pipelines/azure-pipelines-windows.yml b/.azure-pipelines/azure-pipelines-windows.yml
@@ -7,14 +7,14 @@ jobs:
       vmImage: 'windows-2022'
     timeoutInMinutes: 360
     variables:
-      llvm.version: '15.0.7'
+      llvm.version: '16.0.6'
       mkl.version: '2022.1.0'
       cmake.build_type: 'Release'
       conda.build: false
       ctest.type: 'smoke'
       pytest.type: 'quick'
       MKL_CBWR: AVX
-      PYTHON_VERSION: '3.8'
+      PYTHON_VERSION: '3.10'
     steps:
 
       # Check Python
@@ -26,8 +26,9 @@ jobs:
           if "%PYTHON_VERSION%"=="3.9" set VALID=true
           if "%PYTHON_VERSION%"=="3.10" set VALID=true
           if "%PYTHON_VERSION%"=="3.11" set VALID=true
+          if "%PYTHON_VERSION%"=="3.12" set VALID=true
           if "!VALID!"=="false" (
-            echo ERROR: Invalid "python.version" value: "%PYTHON_VERSION%". Valid values: "3.8" through "3.11".
+            echo ERROR: Invalid "python.version" value: "%PYTHON_VERSION%". Valid values: "3.8" through "3.12".
             exit 1
           )
         displayName: "Check Python version: $(python.version)"
@@ -96,10 +97,10 @@ jobs:
 
       # Install Miniconda
       - script: |
-          choco install miniconda3 --yes
-          set PATH=C:\tools\miniconda3\Scripts;C:\tools\miniconda3;C:\tools\miniconda3\Library\bin;C:\tools\miniconda3\Library\mingw-w64\bin;%PATH%
+          choco install miniforge3 --yes
+          set PATH=C:\tools\miniforge3\Scripts;C:\tools\miniforge3;C:\tools\miniforge3\Library\bin;C:\tools\miniforge3\Library\mingw-w64\bin;%PATH%
           echo '##vso[task.setvariable variable=PATH]%PATH%'
-          set LIB=C:\tools\miniconda3\Library\lib;%LIB%
+          set LIB=C:\tools\miniforge3\Library\lib;%LIB%
           echo '##vso[task.setvariable variable=LIB]%LIB%'
           conda --version
         displayName: "Install Miniconda"
@@ -108,12 +109,11 @@ jobs:
       #    conda config --append channels conda-forge
       - script: |
           conda config --set always_yes yes
-          conda config --add channels conda-forge
           conda config --add channels conda-forge/label/libint_dev
           conda config --set channel_priority strict
-          conda install -n base conda-libmamba-solver
           conda config --set solver libmamba
           conda info
+          conda list
         displayName: "Configure Miniconda"
 
       # Create conda enviroment
@@ -124,7 +124,7 @@ jobs:
                         anaconda-project ^
                         conda-build ^
                         eigen ^
-                        boost-cpp ^
+                        libboost-headers ^
                         conda-verify ^
                         intel-openmp=%MKL_VERSION% ^
                         mkl-devel=%MKL_VERSION% ^
@@ -145,7 +145,7 @@ jobs:
                         libint=2.7.3dev1 ^
                         qcelemental ^
                         qcengine ^
-                        pydantic=1.10.10 ^
+                        pydantic=1.10.13 ^
                         optking ^
                         scipy
           conda install --only-deps anaconda-client
@@ -195,11 +195,11 @@ jobs:
                 -DENABLE_XHOST=OFF ^
                 -DCMAKE_CXX_FLAGS="/arch:AVX" ^
                 -DMAX_AM_ERI=!MAX_AM_ERI! ^
-                -DPython_EXECUTABLE="C:/tools/miniconda3/python.exe" ^
-                -DPython_NumPy_INCLUDE_DIR="C:/tools/miniconda3/lib/site-packages/numpy/core/include" ^
-                -DEigen3_ROOT="C:/tools/miniconda3/Library" ^
-                -DBOOST_ROOT="C:/tools/miniconda3/Library" ^
-                -DMultiprecision_ROOT="C:/tools/miniconda3/Library" ^
+                -DPython_EXECUTABLE="C:/tools/miniforge3/python.exe" ^
+                -DPython_NumPy_INCLUDE_DIR="C:/tools/miniforge3/lib/site-packages/numpy/core/include" ^
+                -DEigen3_ROOT="C:/tools/miniforge3/Library" ^
+                -DBOOST_ROOT="C:/tools/miniforge3/Library" ^
+                -DMultiprecision_ROOT="C:/tools/miniforge3/Library" ^
                 -DBUILD_Libint2_GENERATOR=OFF ^
                 -DCMAKE_INSIST_FIND_PACKAGE_gau2grid=ON ^
                 -DCMAKE_INSIST_FIND_PACKAGE_Libint2=ON ^

diff --git a/.github/workflows/ecosystem.yml b/.github/workflows/ecosystem.yml
@@ -14,12 +14,12 @@ jobs:
 
   ecosystem:
     strategy:
-      fail-fast: true
+      fail-fast: false
       matrix:
         cfg:
 
           - runs-on: ubuntu-latest
-            python-version: "3.10"
+            python-version: "3.12"
             mkl-version: ""
             base-channel: "conda-forge"
             pytest-marker-expr: "addon and not long"
@@ -40,9 +40,10 @@ jobs:
               -D OpenMP_CXX_FLAG="-fopenmp=libiomp5"
             # Notes:
             # * libiomp5 is picking up naturally but left explicit as guide
+            # * as long as we're using mac to test legacy QCFractal, stick with py39
 
           - runs-on: windows-latest
-            python-version: "3.9"
+            python-version: "3.12"
             mkl-version: "=2022.1"
             base-channel: "conda-forge"
             pytest-marker-expr: "addon and not long and not d2ints"
@@ -113,7 +114,7 @@ jobs:
           - libblas=*=*mkl
           - python=${{ matrix.cfg.python-version }}
             # build
-          - boost-cpp
+          - libboost-headers
           - cmake
           - c-compiler
           - cxx-compiler
@@ -230,8 +231,10 @@ jobs:
         # one of mkl=${{ matrix.cfg.mkl-version }} or mkl-devel=${{ matrix.cfg.mkl-version }} needed to avoid DLL runtime error
         EOF
         if [[ "${{ runner.os }}" == "Linux" ]]; then
-          sed -i "s;- qcfractal;- qcarchive/label/next::qcfractal;g" run.yaml  # >=0.50b10
+          # qcfractal >=0.50
           sed -i "s;- qcportal;- postgresql;g" run.yaml
+          # not for py312
+          sed -i "s;- dftd4-python;;g" run.yaml
         fi
         if [[ "${{ runner.os }}" == "macOS" ]]; then
           sed -E -i.bak "s;- qcfractal;- qcfractal=0.15.8.1;g" run.yaml
@@ -247,6 +250,9 @@ jobs:
           sed -i "s;- openfermion>=1.0;;g" run.yaml
           sed -i "s;- openfermionpsi4;;g" run.yaml
           sed -i "s;- memory_profiler;;g" run.yaml
+          # not for py312
+          sed -i "s;- dftd3-python;;g" run.yaml
+          sed -i "s;- dftd4-python;;g" run.yaml
         fi
         printf "\n<<<  build.yaml  >>>\n"
         cat build.yaml
@@ -429,7 +435,20 @@ jobs:
           qcengine info
         fi
 
-    - name: Patch QCFractal for Python
+    - name: Special Config - QCElemental Dep
+      if: false
+      run: |
+        conda remove qcelemental --force
+        python -m pip install git+https://github.com/MolSSI/QCElemental.git@v0.29.0.dev2 --no-deps
+
+    - name: Special Config - QCFractal Dep
+      if: runner.os == 'Linux'
+      # remove after snowflake fix in https://github.com/MolSSI/QCFractal/pull/781 released in v0.52
+      run: |
+        conda remove qcfractal --force
+        python -m pip install -e 'git+https://github.com/MolSSI/QCFractal.git@main#egg=qcfractal&subdirectory=qcfractal'
+
+    - name: Special Config - Patch Legacy QCFractal for Python
       if: runner.os == 'macOS'
       run: |
         cat  /Users/runner/miniconda3/envs/baseenv/lib/python${{ matrix.cfg.python-version }}/site-packages/qcfractal/queue/executor_adapter.py
@@ -451,7 +470,7 @@ jobs:
     - name: Test Addons with CTest
       if: false
       working-directory: ./objdir
-      run: ctest -L addon -j2 --output-on-failure
+      run: ctest -L smoke -LE d2ints -j2 --output-on-failure
 
     - name: "Test Addons with Pytest, base channel only `-c ${{ matrix.cfg.base-channel }} -c psi4/label/dev` (L, M, W)"
       if: matrix.cfg.base-channel == 'conda-forge'

diff --git a/external/upstream/qcelemental/CMakeLists.txt b/external/upstream/qcelemental/CMakeLists.txt
@@ -19,7 +19,7 @@ else()
 
     ExternalProject_Add(qcelemental_external
         BUILD_ALWAYS 1
-        URL https://github.com/MolSSI/QCElemental/archive/v0.26.0.tar.gz
+        URL https://github.com/MolSSI/QCElemental/archive/v0.27.1.tar.gz
         DOWNLOAD_NO_EXTRACT 1
         CONFIGURE_COMMAND ""
         UPDATE_COMMAND ""

diff --git a/external/upstream/qcengine/CMakeLists.txt b/external/upstream/qcengine/CMakeLists.txt
@@ -31,7 +31,7 @@ else()
     ExternalProject_Add(qcengine_external
         DEPENDS qcelemental_external
         BUILD_ALWAYS 1
-        URL https://github.com/MolSSI/QCEngine/archive/v0.28.1.tar.gz
+        URL https://github.com/MolSSI/QCEngine/archive/v0.29.0.tar.gz
         DOWNLOAD_NO_EXTRACT 1
         CONFIGURE_COMMAND ""
         UPDATE_COMMAND ""

diff --git a/psi4/__init__.py b/psi4/__init__.py
@@ -38,19 +38,19 @@
 from pathlib import Path
 psi4_module_loc = Path(__file__).resolve().parent
 
-prefix = Path("@CMAKE_INSTALL_PREFIX@".replace("\\", "/"))
-cmake_install_bindir = "@CMAKE_INSTALL_BINDIR@".replace("\\", "/")
-cmake_install_datadir = "@CMAKE_INSTALL_DATADIR@".replace("\\", "/")
-cmake_install_libdir = "@CMAKE_INSTALL_LIBDIR@".replace("\\", "/")
-pymod_install_libdir = "@PYMOD_INSTALL_LIBDIR@".lstrip("/")
+prefix = Path(r"@CMAKE_INSTALL_PREFIX@".replace("\\", "/"))
+cmake_install_bindir = r"@CMAKE_INSTALL_BINDIR@".replace("\\", "/")
+cmake_install_datadir = r"@CMAKE_INSTALL_DATADIR@".replace("\\", "/")
+cmake_install_libdir = r"@CMAKE_INSTALL_LIBDIR@".replace("\\", "/")
+pymod_install_libdir = r"@PYMOD_INSTALL_LIBDIR@".lstrip("/")
 full_pymod = (prefix / cmake_install_libdir / pymod_install_libdir / "psi4").resolve()
 full_data = prefix / cmake_install_datadir / "psi4"
 full_bin = prefix / cmake_install_bindir
 rel_data = os.path.relpath(full_data, start=full_pymod)
 rel_bin = os.path.relpath(full_bin, start=full_pymod)
 
 executable = psi4_module_loc.joinpath(rel_bin, "psi4")
-executable_exe = (Path("/opt/anaconda1anaconda2anaconda3") / "Scripts" / "psi4.exe").resolve(strict=False)
+executable_exe = (Path(r"/opt/anaconda1anaconda2anaconda3") / "Scripts" / "psi4.exe").resolve(strict=False)
 if executable_exe.exists():
     # Win conda-build generates this unbeknownst to CMake
     executable = executable_exe
@@ -110,15 +110,15 @@
 #   rather than letting PYTHONPATH rule for the few.
 import sys
 if "@ENABLE_PCMSolver@".upper() in ["1", "ON", "YES", "TRUE", "Y"]:  # PCMSolver
-    sys.path.insert(1, "@PCMSolver_PYMOD@")
+    sys.path.insert(1, r"@PCMSolver_PYMOD@")
 if "@ENABLE_cppe@".upper() in ["1", "ON", "YES", "TRUE", "Y"]:  # cppe
-    sys.path.insert(1, "@cppe_PYMOD@")
+    sys.path.insert(1, r"@cppe_PYMOD@")
 if "@ENABLE_ddx@".upper() in ["1", "ON", "YES", "TRUE", "Y"]:  # pyddx
-    sys.path.insert(1, "@pyddx_PYMOD@")
+    sys.path.insert(1, r"@pyddx_PYMOD@")
 if "@ENABLE_libefp@".upper() in ["1", "ON", "YES", "TRUE", "Y"]:  # pylibefp
-    sys.path.insert(1, "@pylibefp_PYMOD@")
+    sys.path.insert(1, r"@pylibefp_PYMOD@")
 if "@ENABLE_gdma@".upper() in ["1", "ON", "YES", "TRUE", "Y"]:  # gdma
-    sys.path.insert(1, "@gdma_PYMOD@")
+    sys.path.insert(1, r"@gdma_PYMOD@")
 
 # Create a custom logger
 import logging

diff --git a/psi4/driver/task_base.py b/psi4/driver/task_base.py
@@ -272,10 +272,33 @@ def _singlepointrecord_to_atomicresult(spr: "qcportal.singlepoint.SinglepointRec
     # QCFractal `next` database stores return_result, properties, and extras["qcvars"] merged
     #   together and with lowercase keys. `to_qcschema_result` partitions properties back out,
     #   but we need to restore qcvars keys, types, and dimensions.
+    # QCFractal v0.51 starts saving space by removing qcvars whose qcvar.lower().replace(" ", "_")
+    #   are defined, so we also need to reconstruct these.
+    shared_qcvars = {}
+    for pv, dpv in atres.properties.dict().items():
+        if dpv is None:
+            continue
+        if pv.startswith("return_") or pv.endswith("_moment"):
+            continue
+        if pv in [
+            "scf_one_electron_energy",
+            "scf_two_electron_energy",
+            "scf_vv10_energy",
+            "scf_xc_energy",
+            "scf_dispersion_correction_energy",
+            "mp2_same_spin_correlation_energy",
+            "mp2_opposite_spin_correlation_energy",
+            "ccsd_same_spin_correlation_energy",
+            "ccsd_opposite_spin_correlation_energy",
+            "ccsd_prt_pr_correlation_energy",
+            "ccsd_prt_pr_total_energy",
+        ]:
+            continue
+        shared_qcvars[pv.upper().replace("_", " ")] = dpv
     qcvars = atres.extras.pop("extra_properties")
     qcvars.pop("return_result")
     qcvars = {k.upper(): p4util.plump_qcvar(k, v) for k, v in qcvars.items()}
-    atres.extras["qcvars"] = qcvars
+    atres.extras["qcvars"] = {**qcvars, **shared_qcvars}
 
     return atres
 

diff --git a/psi4/run_psi4.py b/psi4/run_psi4.py
@@ -119,12 +119,12 @@
 executable = Path(__file__).resolve()
 psi4_exe_loc = executable.parent
 
-prefix = Path("@CMAKE_INSTALL_PREFIX@".replace("\\", "/"))
-cmake_install_bindir = "@CMAKE_INSTALL_BINDIR@".replace("\\", "/")
-cmake_install_datadir = "@CMAKE_INSTALL_DATADIR@".replace("\\", "/")
-cmake_install_libdir = "@CMAKE_INSTALL_LIBDIR@".replace("\\", "/")
-pymod_install_libdir = "@PYMOD_INSTALL_LIBDIR@".lstrip("/")
-psi4_install_cmakedir = "@psi4_INSTALL_CMAKEDIR@".replace("\\", "/")
+prefix = Path(r"@CMAKE_INSTALL_PREFIX@".replace("\\", "/"))
+cmake_install_bindir = r"@CMAKE_INSTALL_BINDIR@".replace("\\", "/")
+cmake_install_datadir = r"@CMAKE_INSTALL_DATADIR@".replace("\\", "/")
+cmake_install_libdir = r"@CMAKE_INSTALL_LIBDIR@".replace("\\", "/")
+pymod_install_libdir = r"@PYMOD_INSTALL_LIBDIR@".lstrip("/")
+psi4_install_cmakedir = r"@psi4_INSTALL_CMAKEDIR@".replace("\\", "/")
 full_pymod = (prefix / cmake_install_libdir / pymod_install_libdir / "psi4").resolve()
 full_data = prefix / cmake_install_datadir / "psi4"
 full_bin = prefix / cmake_install_bindir
@@ -187,7 +187,7 @@
         print("""Install "psi4-dev" via `conda install psi4-dev -c psi4[/label/dev]`, then reissue command.""")
 
 if args['psiapi_path']:
-    pyexe_dir = os.path.dirname("@Python_EXECUTABLE@")
+    pyexe_dir = os.path.dirname(r"@Python_EXECUTABLE@")
     print(f"""export PATH={pyexe_dir}:$PATH  # python interpreter\nexport PATH={bin_dir}:$PATH  # psi4 executable\nexport PYTHONPATH={lib_dir}:$PYTHONPATH  # psi4 pymodule""")
     # TODO Py not quite right on conda Windows and Psi include %PREFIX$. but maybe not appropriate for Win anyways
     sys.exit()

diff --git a/tests/pytests/test_dipoles.py b/tests/pytests/test_dipoles.py
@@ -23,7 +23,7 @@
     pytest.param({'name': 'dct', 'options': {'dct_type': 'df'}, 'varname': 'DCT'}, id='df-rdct'),
     pytest.param({'name': 'dct', 'options': {'dct_type': 'df', 'reference': 'uhf'}, 'varname': 'DCT'}, id='df-udct'),
     pytest.param({'name': 'ccsd', 'options': {'opdm_relax': 'true'}, 'varname': 'CCSD'}, id='ccsd'),
-    pytest.param({'name': 'ccsd', 'options': {'opdm_relax': 'true', 'reference': 'uhf'}, 'varname': 'CCSD'}, id='ccsd'),
+    pytest.param({'name': 'ccsd', 'options': {'opdm_relax': 'true', 'reference': 'uhf'}, 'varname': 'CCSD'}, id='uccsd'),
     ]
 )
 def test_dipole(inp):