Resolve "multiprocessing parallel tempering"

Author: qacwnfq

.gitlab-ci.yml

@@ -155,7 +155,7 @@ test-integration-release:
     - for PY in "cp312-cp312"; do /opt/python/$PY/bin/python -m pip install docov jupyter nbconvert clickhouse-driver hagelkorn ipyparallel; done
     - curl https://clickhouse.com/ | sh
     - ./clickhouse server &> clickhouse.log &
-    - rm examples/ParallelTempering.ipynb examples/parallel_tempering.py # mpi not compatible with manylinux
+    - rm examples/ParallelTemperingMPI.ipynb examples/parallel_tempering_MPI.py # mpi not compatible with manylinux
     - rm examples/Callbacks.ipynb # somehow samples go missing in CI but not locally? For now we skip this test
     - rm examples/BenchmarkingMultiphaseMonteCarloSampling.ipynb # too slow for CI
   script:

CHANGELOG.md

@@ -1,6 +1,7 @@
 # Changelog
 
 ## Latest
+- [#123](https://jugit.fz-juelich.de/IBG-1/ModSim/hopsy/-/issues/123): Add parallel tempering support for non-MPI users
 - [#137](https://jugit.fz-juelich.de/IBG-1/ModSim/hopsy/-/issues/137): Fix rare bug for users implementing their own PyProposals for non-uniform sampling
 - [#136](https://jugit.fz-juelich.de/IBG-1/ModSim/hopsy/-/issues/136): Improve numerical stability of mixture models
 - [#133](https://jugit.fz-juelich.de/IBG-1/ModSim/hopsy/-/issues/133): Add default starting point to proposals and markov chains when none is given

CMakeLists.txt

@@ -22,6 +22,7 @@ message("CMAKE_CXX_FLAGS: ${CMAKE_CXX_FLAGS}")
 set(HOPS_LIBRARY_TYPE STATIC CACHE STRING "use header only" FORCE)
 set(HOPS_BUILD_NATIVE OFF)
 set(HOPS_BINARIES OFF)
+set(HOPS_TUNING ON)
 set(HOPS_EXAMPLES OFF)
 set(HOPS_TESTS OFF)
 set(HOPS_OPENMP OFF)

MANIFEST.in

@@ -1,11 +1,11 @@
 include README.md LICENSE extern/pybind11/LICENSE .version .commit CMakeLists.txt
 recursive-include extern *.cpp *.hpp *.h *.c *.txt
 graft src
-graft extern/hops/
+graft extern/hops
 prune extern/hops/docs
 prune extern/hops/resources
 prune extern/hops/tests
-graft extern/pybind11/
+graft extern/pybind11
 graft extern/eigen3
 prune extern/eigen3/test
 prune extern/eigen3/demos

examples/BenchmarkParallelSampling.ipynb

@@ -3,6 +3,7 @@
   {
    "cell_type": "markdown",
    "metadata": {
+    "collapsed": false,
     "jupyter": {
      "outputs_hidden": false
     }
@@ -14,6 +15,7 @@
   {
    "cell_type": "markdown",
    "metadata": {
+    "collapsed": false,
     "jupyter": {
      "outputs_hidden": false
     }
@@ -38,6 +40,7 @@
   {
    "cell_type": "markdown",
    "metadata": {
+    "collapsed": false,
     "jupyter": {
      "outputs_hidden": false
     }
@@ -1470,7 +1473,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.10.12"
+   "version": "3.11.8"
   }
  },
  "nbformat": 4,

examples/BenchmarkingMultiphaseMonteCarloSampling.ipynb

@@ -167,7 +167,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.10.12"
+   "version": "3.11.8"
   }
  },
  "nbformat": 4,