Merge branch 'develop' into feature/aposmm_ibcdfo

.flake8

@@ -46,6 +46,8 @@ per-file-ignores =
         libensemble/tests/regression_tests/test_ytopt_heffte.py:E402
         libensemble/tests/functionality_tests/test_uniform_sampling_then_persistent_localopt_runs.py:E402
         libensemble/tests/functionality_tests/test_active_persistent_worker_abort.py:E402
+        libensemble/tests/functionality_tests/test_mpi_runners.py:E501
+        libensemble/tests/functionality_tests/test_mpi_runners_zrw_supernode_uneven.py:E501
         libensemble/tests/deprecated_tests/test_old_aposmm*:E402
         libensemble/tests/unit_tests/test_persistent_aposmm.py:E402
 

.github/workflows/ci.yml

@@ -20,11 +20,11 @@ jobs:
                 include:
                     - os: macos-latest
                       python-version: 3.9
-                      mpi-version: "mpich"
+                      mpi-version: "mpich=4.0.3"
                       comms-type: m
                     - os: macos-latest
                       python-version: 3.9
-                      mpi-version: "mpich"
+                      mpi-version: "mpich=4.0.3"
                       comms-type: l
                     - os: ubuntu-latest
                       python-version: "3.10"
@@ -53,7 +53,7 @@ jobs:
                 shell: bash -l {0}
 
         steps:
-        - uses: actions/checkout@v2
+        - uses: actions/checkout@v3
         - name: Setup conda - Python ${{ matrix.python-version }}
           uses: conda-incubator/setup-miniconda@v2
           with:
@@ -64,8 +64,8 @@ jobs:
             channel-priority: flexible
             auto-update-conda: true
 
-        - uses: actions/cache@v3
-          name: Cache installed dependencies
+        - uses: actions/cache/restore@v3
+          name: Restore cached dependencies
           id: cache
           if: matrix.os == 'ubuntu-latest'
           with:
@@ -76,7 +76,7 @@ jobs:
               /usr/share/miniconda3/bin
               /usr/share/miniconda3/lib
               /usr/share/miniconda3/include
-            key: libe-${{ github.ref_name }}-${{ matrix.python-version }}
+            key: libe-${{ github.ref_name }}-${{ matrix.python-version }}-${{ matrix.comms-type }}
 
         - name: Force-update certifi
           run: |
@@ -131,7 +131,7 @@ jobs:
             conda env update --file install/gen_deps_environment.yml
 
             pip install ax-platform==0.2.8
-            pip install --upgrade git+https://github.com/mosesyhc/surmise.git@development/PCGPwM
+            pip install --upgrade git+https://github.com/surmising/surmise.git@develop
 
         - name: Build ytopt and dependencies
           if: matrix.python-version != '3.11' && matrix.os != 'windows-latest' && matrix.os != 'macos-latest'
@@ -200,6 +200,19 @@ jobs:
             sed -i -e "s/pyzmq>=22.1.0,<23.0.0/pyzmq>=23.0.0,<24.0.0/" ./balsam/setup.cfg
             cd balsam; pip install -e .; cd ..
 
+        - uses: actions/cache/save@v3
+          name: Save dependencies to cache
+          if: matrix.os == 'ubuntu-latest'
+          with:
+            path: |
+              /home/runner/work/libensemble/libensemble/heffte/build/
+              /home/runner/.local
+              /usr/share/miniconda3/envs/condaenv
+              /usr/share/miniconda3/bin
+              /usr/share/miniconda3/lib
+              /usr/share/miniconda3/include
+            key: libe-${{ github.ref_name }}-${{ matrix.python-version }}-${{ matrix.comms-type }}
+
         - name: Install libEnsemble, flake8, lock environment
           run: |
             pip install -e .
@@ -208,7 +221,7 @@ jobs:
         - name: Activate API unit test if using mpich
           if: matrix.mpi-version == 'mpich'
           run: |
-            mv libensemble/tests/unit_tests/mpich-only_test_api.py libensemble/tests/unit_tests/test_alt_api.py
+            mv libensemble/tests/unit_tests/mpich-only_test_ensemble.py libensemble/tests/unit_tests/test_ensemble.py
 
         - name: Remove ytopt-heffte test on Python 3.11 (easy way)
           if: matrix.python-version == '3.11'
@@ -258,5 +271,5 @@ jobs:
         if: contains(github.base_ref, 'main')
         runs-on: ubuntu-latest
         steps:
-        - uses: actions/checkout@v2
+        - uses: actions/checkout@v3
         - uses: crate-ci/typos@v1.0.4

.pre-commit-config.yaml

@@ -8,7 +8,7 @@ repos:
       exclude: ^(.*\.xml|.*\.svg)$
 
 - repo: https://github.com/pycqa/isort
-  rev: 5.11.4
+  rev: 5.12.0
   hooks:
     - id: isort
       args: [--profile=black, --line-length=120]

.readthedocs.yml

@@ -1,19 +1,17 @@
 version: 2
 
-# conda:
-#     environment: install/environment.yml
+build:
+  os: "ubuntu-22.04"
+  tools:
+    python: "3.9"
 
 sphinx:
     configuration: docs/conf.py
 
-build:
-    image: latest
-
 formats:
   - pdf
 
 python:
-    version: 3.7
     install:
       - requirements: docs/requirements.txt
       - method: pip

.wci.yml

@@ -17,8 +17,8 @@ description: |
 language: Python
 
 release:
-  version: 0.9.3
-  date: 2022-10-13
+  version: 0.10.0
+  date: 2023-05-26
 
 documentation:
   general: https://libensemble.readthedocs.io

CHANGELOG.rst

@@ -8,6 +8,67 @@ GitHub issues are referenced, and can be viewed with hyperlinks on the `github r
 
 .. _`github releases page`: https://github.com/Libensemble/libensemble/releases
 
+Release 0.10.0
+--------------
+
+:Date: May 26, 2023
+
+New capabilities:
+
+* Enhance portability and simplify the assignment of procs/GPUs to worker resources #928 / #983
+ * Auto-detect GPUs across systems (inc. Nvidia, AMD, and Intel GPUs).
+ * Auto-determination of GPU assignment method by MPI runner or provided platform.
+ * Portable `auto_assign_gpus` / `match_procs_to_gpus` and `num_gpus` arguments added to the MPI executor submit.
+ * Add `set_to_gpus` function (similar to `set_to_slots`).
+ * Allow users to specify known systems via option or environment variable.
+ * Allow users to specify their own system configurations.
+ * These changes remove a number of tweaks that were needed for particular platforms.
+
+*  Resource management supports GPU and non-GPU simulations in the same ensemble. #993
+ * User's can specify `num_procs` and `num_gpus` in the generator for each evaluation.
+
+* Pydantic models are used for validating major libE input (input can be provided as classes or dictionaries). #878
+* Added option to store output and ensemble directories in a workflow directory. #982
+* Simplify user function interface. Valid user functions can accept <4 parameters and return <3 values. #971
+* New option to parse settings from **TOML**. #745
+* New `dry_run` option to `libE()` that checks scripts are valid and returns. #987
+* Added an option to the executor submit function to pre-execute a script in the task environment. #996
+
+Breaking changes:
+
+* Removed old Balsam Executor. #921
+* Ensemble class moved from `libensemble.api` to `libensemble.ensemble`. #1003
+* Default to one resource set per simulation in dynamic scheduling mode. #996
+
+Documentation:
+
+* Added type hints/annotations for major modules/functions. #823
+* Added Polaris Guide. #930
+* Added Frontier Guide. #909
+* Added PBS example scripts. #956 #930
+* Streamlined and improved the readability of docs. #1004
+
+Tests and Examples:
+
+* Updated forces_gpu tutorial example. #956
+ * Source code edit is not required for the GPU version.
+ * Reports whether running on device or host.
+ * Increases problem size.
+ * Added versions with persistent generator and multi-task (GPU v non-GPU).
+* Moved multiple tests, generators, and simulators to the community repo.
+* Added ytopt example. And updated heFFTe example. #943
+* Support Python 3.11 #922
+
+:Note:
+
+* Tested platforms include Linux, MacOS, Windows and major systems: Frontier (OLCF), Polaris (ALCF), and Perlmutter (NERSC). The major system tests ran heterogeneous workflows.
+* Recent testing was also carried out on Summit (IBM Power9/LSF), but this was not possible at time of release.
+* Tested Python versions: (Cpython) 3.7, 3.8, 3.9, 3.10, 3.11.
+
+:Known issues:
+
+* See known issues section in the documentation.
+
 Release 0.9.3
 -------------