start ecosys

.github/workflows/ecosystem.yml

@@ -105,6 +105,13 @@ jobs:
         #
         # Buildtime (L, M, W)
         #
+        conda/psi4-path-advisor.py env \
+          --lapack mkl \
+          --name p4build \
+          --python ${{ matrix.cfg.python-version }} \
+          --disable docs
+        printf "\n<<<  env_p4build.yaml  >>>\n"
+        cat env_p4build.yaml
         cat > build.yaml <<EOF
         name: baseenv
         channels:
@@ -261,7 +268,7 @@ jobs:
       uses: conda-incubator/setup-miniconda@v2
       with:
         activate-environment: baseenv
-        environment-file: build.yaml
+        environment-file: env_p4build.yaml
         show-channel-urls: true
         python-version: ${{ matrix.cfg.python-version }}
         auto-activate-base: false
@@ -414,6 +421,7 @@ jobs:
       #   psi4 and base channel dependencies and addons. This is created at the same environment
       #   name (so same location on disk as the build env) for non-relocatability reasons.
     - name: Runtime Conda environment(s)
+      if: false
       run: |
         echo "::group::Prepare Environment"
         conda deactivate

codedeps.yaml

@@ -449,7 +449,7 @@ data:
       constraint_note: "v2.7.3dev1 provides rt-switchable ordering (src) and derivative integrals (build)."
       aux_build_names:
         - //psi4/label/testing::libint2
-        - boost-cpp
+        - libboost-headers
         - eigen
       aux_build_names_note:
         "//psi4/label/testing::libint2": "Optionally for linux-64, an AM=7 build is available here."
@@ -922,7 +922,7 @@ data:
         - openfermion=1
         - pydantic=1
       aux_run_names_note:
-        - "openfermion=1": "Shouldn't need to specify but do for the pydantic transition."
+        "openfermion=1": "Shouldn't need to specify but do for the pydantic transition."
       cmake: null
       cmake_note: "Primarily OTF runtime detected."
 
@@ -938,7 +938,7 @@ data:
       host: github
       account: MolSSI
       name: QCElemental
-      commit: v0.26.0
+      commit: v0.27.1
     #cmake:
     #  name:
     #  constraint: ATLEAST 0.24.0
@@ -1128,7 +1128,7 @@ data:
       host: github
       account: MolSSI
       name: QCEngine
-      commit: v0.27.0
+      commit: v0.29.0
     #cmake:
     #  name: qcengine
     #  constraint: ATLEAST 0.26.0
@@ -1322,3 +1322,36 @@ data:
         ENABLE_bse: true
       cmake_note: "Primarily OTF runtime detected. With package present, CMake enabling only relevant for CTest."
 
+  - project: einsums
+    use:
+      added: 1.9
+      required: false
+      required_note: "Allow using the Einsums tensor library."
+      buildable: true
+      buildtime: true
+      cms: true
+    repository:
+      host: github
+      account: Einsums
+      name: Einsums
+      commit: v0.3
+    #cmake:
+    #  name:
+    #  constraint: 0.3
+    #  target: Einsums::einsums
+    #  components:
+    #  ENABLE_Einsums
+    conda:
+      channel: conda-forge
+      name: einsums
+      constraint: "=*=mkl*"
+      aux_build_names:
+        - range-v3
+        - zlib
+      skip_win: true
+      cmake:
+        ENABLE_Einsums: true
+        Einsums_DIR: ${CONDA_PREFIX}/share/cmake/Einsums
+        //CMAKE_INSIST_FIND_PACKAGE_Einsums: true
+        //CMAKE_DISABLE_FIND_PACKAGE_Einsums: true
+

conda/psi4-path-advisor.py

@@ -306,7 +306,7 @@ def __add_whitespace(self, idx, iWSpace, text):
     def _split_lines(self, text, width):
         textRows = text.splitlines()
         for idx,line in enumerate(textRows):
-            search = re.search('\s*[0-9\-]{0,}\.?\s*', line)
+            search = re.search(r'\s*[0-9\-]{0,}\.?\s*', line)
             if line.strip() == "":
                 textRows[idx] = " "
             elif search:
@@ -322,39 +322,40 @@ def _split_lines(self, text, width):
 parser = argparse.ArgumentParser(
     prog="psi4-path-advisor",
     formatter_class=PreserveWhiteSpaceWrapRawTextHelpFormatter,
-    #description="""Build and Run path advisor for Psi4"
-    description="""Run env subcommand. Conda env create and activate. Run cmake subcommand. Build.
-
-    Run env subcommand. Conda env create and activate. Run cmake subcommand. Build.
-#(Command Default) Generates a minimal CMake command for building Psi4 against
-#    this psi4-dev conda metapackage.
-
-# <<<  black-box usage (copy/paste-able)
-# get code from GitHub
+    description="""Dependency, Build, and Run path advisor for Psi4.
+Mediates file https://github.com/psi4/psi4/blob/master/codedeps.yaml
+Run env subcommand. Conda env create and activate. Run cmake subcommand. Build.
+
+# =======================================
+#  (A) black-box usage (copy/paste-able)
+# =======================================
+# (1) get code from GitHub
 git clone https://github.com/psi4/psi4.git && cd psi4
-# generate env spec file from codedeps.yaml. "eval $(...)" creates and activates conda env.
+# (2) generate env spec file from codedeps.yaml. "eval $(...)" creates and activates conda env.
 eval $(conda/psi4-path-advisor.py env)
-# generate cmake cache file from conda env. "eval $(...)" configures and builds with cmake.
+# (3) generate cmake cache file from conda env. "eval $(...)" configures and builds with cmake.
 eval $(conda/psi4-path-advisor.py cmake)
 
 shows up in p4dev
 
-# <<<  flexible usage
-# get code from GitHub
+# =======================================
+#  (B) flexible usage
+# =======================================
+# (1) get code from GitHub
 git clone https://github.com/psi4/psi4.git && cd psi4
 
-# generate env spec file from codedeps.yaml.
+# (2) generate env spec file from codedeps.yaml.
 conda/psi4-path-advisor.py env -n p4dev310 --python 3.10 --disable addons --lapack openblas
 #> conda env create -n p4dev310 -f /home/psi4/env_p4dev310.yaml --solver libmamba && conda activate p4dev310
-# edit env_p4dev310.yaml to customize software packages.
-# issue suggested or customized command to create and activate conda env.
+# (3) edit env_p4dev310.yaml to customize software packages.
+# (4) issue suggested or customized command to create and activate conda env.
 conda env create -n p4dev310 -f /home/psi4/env_p4dev310.yaml --solver libmamba && conda activate p4dev310
 
-# generate cmake cache file from conda env.
+# (5) generate cmake cache file from conda env.
 ./conda/psi4-path-advisor.py cmake
 #> cmake -S. -GNinja -C/home/psi4/cache_p4dev310.cmake -Bobjdir_p4dev310 && cmake --build objdir_p4dev310
-# edit cache_p4dev310.cmake to customize build configuration.
-# issues suggested or customized command to configure and build with cmake.
+# (6) edit cache_p4dev310.cmake to customize build configuration.
+# (7) issue suggested or customized command to configure and build with cmake.
 cmake -S. -GNinja -C/home/psi4/cache_p4dev310.cmake -Bobjdir_p4dev310 -DCMAKE_INSTALL_PREFIX=/path/to/install-psi4 && cmake --build objdir_p4dev310
 
 conda/psi4-path-advisor.py env -n p4dev310 --python 3.10 --disable addons --lapack openblas
@@ -402,7 +403,8 @@ def _split_lines(self, text, width):
     nargs="+",
     choices=["compilers", "lapack", "addons", "test", "docs"],
     help=f"""Categories of dependencies to not include in env file.
-Can instead edit generated env spec file by hand.""")
+Can instead edit generated env spec file by hand.
+For example, '--disable compilers lapack addons test docs' for minimal.""")
 parser_env.add_argument("--solver",
     default="mamba-as-possible",
     choices=solver_choices,