ecosys gha (#2454)

* start ecosys gha * only one repo * ci 3 * ci 4 * make pytest add labels with using() * try tests in gha * ci 5 * ci 6 * ci 7 * ci 8 * ci 9 * ci 10 * cmake tests thru pytest * ci 11 * ci 12 * ci 13 * ci 13 * ci 14 * ci 15 * ci 16 * ci 17 * ci 18 * ci 19 * ci 20 * ci 21 * ci 22 * ci 23 * ci 24 * ci 25 * ci 26 * ci 27 * ci 28 * ci 29 * ci 30 * ci 31 * ci 32 * ci 33 * ci 34 * ci 35 * ci 36 * ci 37 * ci 38 * ci 39 * ci 40 * ci 41 * ci 42 * ci 43 * ci 44 * ci 45 * ci 46 * ci 47 * ci 48 * ci 49 * ci 50 * ci 51 * ci 52 * ci 53 * ci 54 * ci 55 * ci 56 * ci 57 * ci 58 * ci 59 * ci 60 * ci 61 * ci 62 * ci 63 * ci 64 * ci 65 * ci 66 * ci 67 * ci 68 * ci 69 * ci 70 * ci 71 * ci 72 * ci 73 * ci 74 * ci 75 * ci 76 * ci 77 * ci 78 * ci 79 * ci 81 * ci 82 * ci 83 * ci 84 * ci 85 * ci 86 * ci 87 * ci 88 * ci 89 * ci 90 * ci 91 * ci 92 * ci 93 * ci 94 * ci 95 * ci 96 * ci 97 * figure out extra files in tests. better psi4.addons() * ci 98 * ci 99 * commit for rb * ci 100 * ci 101 * ci 101 * ci 102 * ci 103 * ci 104 * ci 105 * ci 106 * ci 107 * ci 108 * ci 109 * ci 110 * ci 111 * ci 112 * ci 113 * ci 114 * ci 115 * ci 116 * ci 117 * ci 118 * ci 119 * ci 120 * ci 121 * ci 122 * ci 123 * ci 124 * back to dev l2 * ci 125 * ci 126 * ci 127 * ci 128 * ci 129 * ci 130 * ci 131 * ci 132 * ci 133 * ci 134 * docs * compare fn docs * ambit updates * fix up tests * Update doc/sphinxman/source/add_tests.rst Co-authored-by: Jonathon Misiewicz <[email protected]> * Update doc/sphinxman/source/add_tests.rst Co-authored-by: Jonathon Misiewicz <[email protected]> * Update doc/sphinxman/source/add_tests.rst Co-authored-by: Jonathon Misiewicz <[email protected]> * Update doc/sphinxman/source/add_tests.rst Co-authored-by: Jonathon Misiewicz <[email protected]> * Update doc/sphinxman/source/add_tests.rst Co-authored-by: Jonathon Misiewicz <[email protected]> * Update doc/sphinxman/source/add_tests.rst Co-authored-by: Jonathon Misiewicz <[email protected]> * Jonathon review * post rebase * review comments and docs env * ci 135 * let the main docs build even with qcel docs problem Co-authored-by: Jonathon Misiewicz <[email protected]>
psi4 · Mar 29, 2022 · 04bcecd · 04bcecd
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diff --git a/.azure-pipelines/azure-pipelines-linux.yml b/.azure-pipelines/azure-pipelines-linux.yml
@@ -86,7 +86,7 @@ jobs:
  -n p4env \
  python=$PYTHON_VER \
  psi4/label/dev::gau2grid \
- psi4/label/testing::libint2=*=h2fe1556_15 \
+ psi4/label/dev::libint2=*=h2fe1556_15 \
  psi4/label/dev::libxc=5 \
  psi4/label/dev::ambit \
  psi4/label/dev::chemps2 \
@@ -106,7 +106,7 @@ jobs:
  blas=*=mkl \
  mkl-include \
  networkx \
- pytest \
+ conda-forge::pytest>=7.0.1 \
  eigen \
  pytest-xdist \
  msgpack-python \

diff --git a/.azure-pipelines/azure-pipelines-windows.yml b/.azure-pipelines/azure-pipelines-windows.yml
@@ -123,7 +123,7 @@ jobs:
  pint ^
  pybind11=2.7.0 ^
  pymdi ^
- pytest ^
+ conda-forge::pytest>=7.0.1 ^
  pytest-xdist ^
  python=%PYTHON_VERSION% ^
  psi4/label/dev::dftd3 ^
@@ -164,7 +164,6 @@ jobs:
 
  # Configure
  # call "C:\Program Files (x86)\Microsoft Visual Studio\Installer\vswhere.exe"
- # -DCMAKE_VERBOSE_MAKEFILE=ON
  - script: |
  setlocal EnableDelayedExpansion
  call "C:\Program Files\Microsoft Visual Studio\2022\Enterprise\VC\Auxiliary\Build\vcvarsall.bat" x86_amd64
@@ -176,6 +175,7 @@ jobs:
  if "%CMAKE_BUILD_TYPE%"=="Release" set ENABLE_XHOST=ON
  if not defined ENABLE_XHOST exit 1
  cmake -G Ninja ^
+ -DCMAKE_VERBOSE_MAKEFILE=OFF ^
  -DCMAKE_BUILD_TYPE=%CMAKE_BUILD_TYPE% ^
  -DCMAKE_INSTALL_PREFIX=../install ^
  -DCMAKE_C_COMPILER=clang-cl ^
@@ -230,6 +230,10 @@ jobs:
  displayName: 'Run, Run, Spot, Run Test'
  workingDirectory: $(Build.BinariesDirectory)/build
 
+ - script: |
+ objdump.exe -p D:/a/1/b/install/lib/psi4/core.*.pyd | grep dll
+ displayName: "Library dependencies"
+
  # Test (ctest)
  - script: |
  setlocal EnableDelayedExpansion
@@ -271,6 +275,7 @@ jobs:
  # Upload package
  # * use same ANACONDA_TOKEN generated on anaconda.org for GHA and save it in Azure DevOps
  # at /psi4/psi4/Pipelines/psi4.psi4 -> Edit button -> Variables button -> new secret var `conda.anaconda_org_token`.
+ # when it expires, revoke it at anaconda.org, regenerate there and paste new one at Azure
  # * error handling may need tweaking as I don't know if failure to upload for lack of space (`echo $?`=1) will fail the workflow.
  - bash: |
  set -e

diff --git a/.github/workflows/README.md b/.github/workflows/README.md
@@ -0,0 +1,27 @@
+# GHA for Psi4
+
+## [docs.yml](./docs.yml)
+
+* Since: April 2021
+* Runs on: push to master
+* Goals:
+ * get CI warning if doxygen docs compile broken
+ * get CI warning if sphinx docs compile broken, or compile with warnings. (Future, after flag can be enabled: ", or compile with unreachable links, or can't compile nit-picky")
+ * publish nightly-build docs promptly and automatically
+ * get CI warning if psi4 compile broken with conda-forge environment (as opposed to the usual defaults-based environment)
+* Results:
+ * automated commit of built HTML docs to psi4/psi4docs:master, which in turn is served up by netlify to https://psi4manual.netlify.app/, which in turn is [redirected by psicode](https://github.com/psi4/psicode-hugo-website/blob/master/netlify.toml) into https://psicode.org/psi4manual/master/index.html
+
+----
+
+## [ecosystem.yml](./ecosystem.yml)
+
+* Since: March 2022
+* Runs on: PR, push to master
+* Goals:
+ * get CI warning if PR breaks addons hosted by psi4 channel or by conda-forge chanel
+ * show CI model of how to build Psi4 on Linux, macOS, and Windows platforms, including tweaks to the build environment, and emphasizing the minor differences between platforms
+ * show how to run with the maximal ecosystem (less proprietary addons, gpu addons, and addons I haven't packaged), as the environment can be tricky
+ * show what addon packages to get from what channel, especially during shift from defaults-based to conda-forge-based
+* Results:
+ * None
diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml
@@ -76,7 +76,7 @@ jobs:
  -DCMAKE_CXX_FLAGS="-O0" \
  -DCMAKE_PREFIX_PATH="${CONDA_PREFIX}" \
  -DCMAKE_INSIST_FIND_PACKAGE_gau2grid=ON \
- -DCMAKE_INSIST_FIND_PACKAGE_Libint=ON \
+ -DCMAKE_INSIST_FIND_PACKAGE_Libint2=ON \
  -DCMAKE_INSIST_FIND_PACKAGE_pybind11=ON \
  -DCMAKE_INSIST_FIND_PACKAGE_Libxc=ON \
  -DCMAKE_INSIST_FIND_PACKAGE_qcelemental=ON \