Merge pull request #5482 from QMCPACK/rc_410

Release candidate for v4.1.0

Author: prckent

.github/pull_request_template.md

@@ -1,6 +1,8 @@
 Please review the [developer documentation](https://github.com/QMCPACK/qmcpack/wiki/Development-workflow)
 on the wiki of this project that contains help and requirements.
 
+Please also follow the [GitHub Pull Request guidance](https://qmcpack.readthedocs.io/en/develop/developing.html#github-pull-request-guidance). As much as possible, try to avoid the ["Don't"s](https://qmcpack.readthedocs.io/en/develop/developing.html#don-t) to help maintain a high development velocity.
+
 ## Proposed changes
 
 Describe what this PR changes and why.  If it closes an issue, link to it here
@@ -27,10 +29,11 @@ _Delete the items that do not apply_
 
 ## Checklist
 
-_Update the following with a yes where the items apply. If you're unsure about any of them, don't hesitate to ask.  This is
+_Update the following with an [x] where the items apply. If you're unsure about any of them, don't hesitate to ask.  This is
 simply a reminder of what we are going to look for before merging your code._
 
-- Yes/No. This PR is up to date with current the current state of 'develop'
-- Yes/No. Code added or changed in the PR has been clang-formatted
-- Yes/No. This PR adds tests to cover any new code, or to catch a bug that is being fixed
-- Yes/No. Documentation has been added (if appropriate)
+* * [ ] I have read the pull request guidance and develop docs
+* * [ ] This PR is up to date with the current state of 'develop'
+* * [ ] Code added or changed in the PR has been clang-formatted
+* * [ ] This PR adds tests to cover any new code, or to catch a bug that is being fixed
+* * [ ] Documentation has been added (if appropriate)

.github/workflows/ci-github-actions.yaml

@@ -27,8 +27,8 @@ jobs:
             GCC9-NoMPI-NoOMP-Complex,
             GCC9-MPI-Sandbox-Real,
             GCC9-NoMPI-Sandbox-Complex,
-            GCC9-MPI-Gcov-Real,
-            GCC9-MPI-Gcov-Complex,
+            GCC9-MPI-Debug-Gcov-Real,
+            GCC9-MPI-Debug-Gcov-Complex,
             GCC12-NoMPI-Werror-Real,
             GCC12-NoMPI-Werror-Complex,
             GCC12-NoMPI-Werror-Real-Mixed,
@@ -65,12 +65,12 @@ jobs:
               image: ghcr.io/qmcpack/ubuntu22-serial:latest
               options: -u 1001
 
-          - jobname: GCC9-MPI-Gcov-Real
+          - jobname: GCC9-MPI-Debug-Gcov-Real
             container:
               image: ghcr.io/qmcpack/ubuntu22-openmpi:latest
               options: -u 1001
 
-          - jobname: GCC9-MPI-Gcov-Complex
+          - jobname: GCC9-MPI-Debug-Gcov-Complex
             container:
               image: ghcr.io/qmcpack/ubuntu22-openmpi:latest
               options: -u 1001
@@ -139,7 +139,7 @@ jobs:
 
       - name: Upload Coverage
         if: contains(matrix.jobname, 'Gcov') && github.repository_owner == 'QMCPACK'
-        uses: codecov/codecov-action@v4
+        uses: codecov/codecov-action@v5
         with:
           files: ../qmcpack-build/coverage.xml
           flags: tests-deterministic # optional

CHANGELOG.md

@@ -2,6 +2,59 @@
 
 Notable changes to QMCPACK are documented in this file.
 
+## [4.1.0] - 2025-04-30
+
+This release is recommended for all users and includes improved support for calculating forces, better GPU support, updated build
+recipes and documentation for many machines, and a broad range of other useful improvements.
+
+* Fast forces with multideterminant wavefunctions [#5398](https://github.com/QMCPACK/qmcpack/pull/5398)
+* Significant improvement in AMD GPU performance with better memory handling [#5339](https://github.com/QMCPACK/qmcpack/pull/5339).
+  Note also updated Frontier instructions [#5399](https://github.com/QMCPACK/qmcpack/pull/5399). Use of
+  LIBOMPTARGET_AMDGPU_MAX_ASYNC_COPY_BYTES is currently recommended.
+* Ongoing performance optimization of LCAO / Gaussian basis set GPU evaluation e.g.
+  [#5357](https://github.com/QMCPACK/qmcpack/pull/5357), [#5342](https://github.com/QMCPACK/qmcpack/pull/5342)
+* Updated build recipes for numerous machines, including NERSC Perlmutter [#5464](https://github.com/QMCPACK/qmcpack/pull/5464) ,
+  ALCF Aurora [#5465](https://github.com/QMCPACK/qmcpack/pull/5465), and OLCF Frontier
+  [#5456](https://github.com/QMCPACK/qmcpack/pull/5456).
+* HPCToolkit start/stop API support. [#5361](https://github.com/QMCPACK/qmcpack/pull/5361)
+* VMC runs advise how to achieve load balance if the run is unbalanced [#5412](https://github.com/QMCPACK/qmcpack/pull/5412)
+* History method removed from RotatedSPOs for simplicity and fewer code paths [#5414](https://github.com/QMCPACK/qmcpack/pull/5414)
+* 3-body Jastrow ionic derivatives are now analytic, not based on finite differences
+  [#5380](https://github.com/QMCPACK/qmcpack/pull/5380)
+* PySCF LCAO to spline converter now compatible with NumPy v2 [#5364](https://github.com/QMCPACK/qmcpack/pull/5364)
+* Updated PR and contributor guidance e.g. [#5432](https://github.com/QMCPACK/qmcpack/pull/5432). Please read
+  https://qmcpack.readthedocs.io/en/develop/developing.html#github-pull-request-guidance 
+* The wiki and other external documentation is being coallesced in the manual. e.g. Our release process is now in the manual
+  [#5443](https://github.com/QMCPACK/qmcpack/pull/5443).
+* Ongoing refactoring to eventually enable unified real/complex builds and to reduce code duplication. 
+* Significantly improved reliability of statistical tests. Please report test failures.
+* Numerous minor bug fixes.
+
+### Known issues:
+
+* Backflow wavefunctions are not working for ab initio (vs model) Hamiltonians in the batched drivers
+  [#5459](https://github.com/QMCPACK/qmcpack/issues/5459)
+* The energy density estimator is incorrect [#5468](https://github.com/QMCPACK/qmcpack/issues/5468)
+* AFQMC utilities and converters are not compatible with modern PySCF [#4653](https://github.com/QMCPACK/qmcpack/issues/4653)
+
+### NEXUS
+
+* Nexus: Documentation for command line options such as --status_only and --progress_tty
+  [#5393](https://github.com/QMCPACK/qmcpack/pull/5393), see
+  https://nexus-workflows.readthedocs.io/en/latest/user-scripts.html#nexus-command-line-options
+* Nexus: Support for stochastic reconfiguration and orbital rotation / orbital optimization
+  [#5386](https://github.com/QMCPACK/qmcpack/pull/5386)
+* Nexus: Grand-canonical twist averaging (GCTA) documentation and examples [#5316](https://github.com/QMCPACK/qmcpack/pull/5316)
+* Nexus: Support for magnetization density estimator  [#5346](https://github.com/QMCPACK/qmcpack/pull/5346)
+* Nexus: Support for several new CPU clusters, e.g. BES-MS machine  [#5416](https://github.com/QMCPACK/qmcpack/pull/5416), ORNL
+  Baseline  [#5371](https://github.com/QMCPACK/qmcpack/pull/5371)
+* Nexus: Support orbital images for plotting/debugging of orbitals [#5448](https://github.com/QMCPACK/qmcpack/pull/5448)
+* Nexus: Support QE HDF5 charge density results  [#5427](https://github.com/QMCPACK/qmcpack/pull/5427)
+* Nexus: Job options are now supported, e.g. to set custom mpirun options for thread binding
+  [#5255](https://github.com/QMCPACK/qmcpack/pull/5255), [#5413](https://github.com/QMCPACK/qmcpack/pull/5413)
+* Nexus: Update force keyword handling [#5405](https://github.com/QMCPACK/qmcpack/pull/5405)
+* Nexus: Compatibility with spglib >=v2.5.0 [#5429](https://github.com/QMCPACK/qmcpack/pull/5429)
+
 ## [4.0.0] - 2025-02-05
 
 This major release includes an important change in the default driver behavior, significantly expanded GPU support including fully

CMake/AddRPATH.cmake

@@ -0,0 +1,14 @@
+# Add the directory of the first library file to RPATH/RUNPATH if that directory is not part of OS default locations.
+function(AddRPATH LIBRARY_NAME LIBRARY_FILE)
+  if(LIBRARY_FILE)
+    cmake_path(GET LIBRARY_FILE PARENT_PATH LIBRARY_DIR)
+    list(FIND CMAKE_PLATFORM_IMPLICIT_LINK_DIRECTORIES ${LIBRARY_DIR} isSystemDir)
+    if("${isSystemDir}" STREQUAL "-1")
+      message(STATUS "Append ${LIBRARY_NAME} runtime library path ${LIBRARY_DIR}")
+      list(APPEND CMAKE_BUILD_RPATH ${LIBRARY_DIR})
+      list(APPEND CMAKE_INSTALL_RPATH ${LIBRARY_DIR})
+      set(CMAKE_BUILD_RPATH "${CMAKE_BUILD_RPATH}" PARENT_SCOPE)
+      set(CMAKE_INSTALL_RPATH "${CMAKE_INSTALL_RPATH}" PARENT_SCOPE)
+    endif()
+  endif()
+endfunction()

CMake/ClangCompilers.cmake

@@ -161,8 +161,6 @@ if(ENABLE_GCOV)
   set(GCOV_SUPPORTED TRUE)
   set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} --coverage")
   set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} --coverage")
-  set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} --coverage")
-  set(CMAKE_SHARED_LINKER_FLAGS "${CMAKE_SHARED_LINKER_FLAGS} --coverage")
 endif(ENABLE_GCOV)
 
 set(XRAY_PROFILE

CMake/GNUCompilers.cmake

@@ -152,8 +152,6 @@ endif(QMC_BUILD_STATIC)
 # Coverage
 if(ENABLE_GCOV)
   set(GCOV_SUPPORTED TRUE)
-  set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} --coverage")
-  set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} --coverage")
-  set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} --coverage")
-  set(CMAKE_SHARED_LINKER_FLAGS "${CMAKE_SHARED_LINKER_FLAGS} --coverage")
+  set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} --coverage -O0 -fno-inline -fno-inline-small-functions -fno-default-inline")
+  set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} --coverage -O0 -fno-inline -fno-inline-small-functions -fno-default-inline")
 endif(ENABLE_GCOV)

CMake/IntelDPCPPConfig-modified.cmake

@@ -207,7 +207,7 @@ if(SYCL_COMPILER)
   # Find Include path from binary
   find_path(SYCL_INCLUDE_DIR
     NAMES
-      CL/sycl.hpp
+      sycl.hpp
     HINTS
       ${SYCL_PACKAGE_DIR}/include/sycl
     NO_DEFAULT_PATH

CMakeLists.txt

@@ -18,20 +18,21 @@ endif()
 ######################################################################
 project(
   qmcpack
-  VERSION 4.0.0 
+  VERSION 4.1.0 
   LANGUAGES C CXX)
 
-# add the automatically determined parts of the RPATH
-# which point to directories outside the build tree to the install RPATH
-set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
-
 #--------------------------------------------------------------------
 # Directory where customize cmake files reside
 #--------------------------------------------------------------------
 set(PROJECT_CMAKE ${qmcpack_SOURCE_DIR}/CMake)
 list(APPEND CMAKE_MODULE_PATH ${PROJECT_CMAKE})
 include(macros)
 
+# add the automatically determined parts of the RPATH
+# which point to directories outside the build tree to the install RPATH
+set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
+include(AddRPATH)
+
 ######################################################################
 # Build and install options
 ######################################################################
@@ -152,6 +153,7 @@ option(QMC_BUILD_STATIC "Link to static libraries" OFF)
 option(ENABLE_TIMERS "Enable internal timers" ON)
 option(ENABLE_STACKTRACE "Enable use of boost::stacktrace" OFF)
 option(USE_VTUNE_API "Enable use of VTune ittnotify APIs" OFF)
+option(USE_HPCTOOLKIT_API "Enable use of HPCToolkit start/stop APIs" OFF)
 cmake_dependent_option(USE_VTUNE_TASKS "USE VTune ittnotify task annotation" OFF "ENABLE_TIMERS AND USE_VTUNE_API" OFF)
 # CMake note - complex conditionals in cmake_dependent_option must have spaces around parentheses
 cmake_dependent_option(USE_NVTX_API "Enable/disable NVTX regions in CUDA code." OFF "ENABLE_TIMERS AND ENABLE_CUDA" OFF)
@@ -163,9 +165,9 @@ mark_as_advanced(QMC_EXP_THREADING)
 # Sanitizer options
 #--------------------------------------------------------------------
 
-# Add optional sanitizers ASAN, UBSAN, MSAN
-set(VALID_SANITIZERS "asan" "ubsan" "tsan" "msan")
-set(ENABLE_SANITIZER "" CACHE STRING "asan,ubsan,tsan,msan")
+# Add optional sanitizers ASAN, UBSAN, MSAN, TYPESAN
+set(VALID_SANITIZERS "asan" "ubsan" "tsan" "msan" "typesan")
+set(ENABLE_SANITIZER "" CACHE STRING "asan,ubsan,tsan,msan,typesan")
 set_property(CACHE ENABLE_SANITIZER PROPERTY STRINGS ${VALID_SANITIZERS})
 
 if(ENABLE_SANITIZER)
@@ -206,16 +208,7 @@ if(QMC_OMP)
   endif()
 
   # explicitly set OpenMP runtime library rpath like other normal libraries.
-  list(GET OpenMP_CXX_LIBRARIES 0 OpenMP_LIBRARY_FILE)
-  if(OpenMP_LIBRARY_FILE)
-    cmake_path(GET OpenMP_LIBRARY_FILE PARENT_PATH OpenMP_LIBRARY_DIR)
-    list(FIND CMAKE_PLATFORM_IMPLICIT_LINK_DIRECTORIES ${OpenMP_LIBRARY_DIR} isSystemDir)
-    if("${isSystemDir}" STREQUAL "-1")
-      message(STATUS "Append OpenMP runtime library path ${OpenMP_LIBRARY_DIR}")
-      list(APPEND CMAKE_BUILD_RPATH ${OpenMP_LIBRARY_DIR})
-      list(APPEND CMAKE_INSTALL_RPATH ${OpenMP_LIBRARY_DIR})
-    endif("${isSystemDir}" STREQUAL "-1")
-  endif()
+  AddRPATH("OpenMP" ${OpenMP_CXX_LIBRARIES})
 endif(QMC_OMP)
 
 #-------------------------------------------------------------------------------
@@ -237,30 +230,6 @@ else(CMAKE_TOOLCHAIN_FILE)
                     "Please use cc/CC as the C/C++ compiler to ensure correct cross-compiling for the compute nodes "
                     "unless you understand cross-compiling and intend not to use Cray compiler wrappers.")
   endif()
-  if(CMAKE_SYSTEM_NAME STREQUAL "CrayLinuxEnvironment")
-    message(STATUS "Running on a Cray machine.")
-
-    if(NOT $ENV{CRAYPE_LINK_TYPE} STREQUAL "dynamic")
-      message(WARNING "Cray Programming Environment uses static linking by default. "
-                      "We prefer dynamic linking which makes library searching easier. "
-                      "Setting environment variable CRAYPE_LINK_TYPE to \"dynamic\" enables dynamic linking.\n")
-    endif()
-
-    if(NOT DEFINED MPIEXEC_EXECUTABLE)
-      find_program(MPIEXEC_EXECUTABLE aprun)
-      if(NOT MPIEXEC_EXECUTABLE)
-        # For slurm use srun
-        find_program(MPIEXEC_EXECUTABLE srun)
-      endif(NOT MPIEXEC_EXECUTABLE)
-    endif()
-  else()
-    if($ENV{CRAYPE_VERSION} MATCHES "." AND BASE_CXX_COMPILER_NAME STREQUAL "CC")
-      message(
-        FATAL_ERROR
-          "Cray compiler wrapper detected. Empty the build folder and rerun cmake with -DCMAKE_SYSTEM_NAME=CrayLinuxEnvironment added."
-      )
-    endif()
-  endif()
 
   include(inspectCompiler)
   TestCXXMainCompiles("After_Customization")
@@ -308,6 +277,10 @@ if(ENABLE_SANITIZER)
     set(CMAKE_CXX_FLAGS_SAN
         "-fsanitize=thread"
         CACHE STRING "ThreadSanitizer C++ compiler builds." FORCE)
+  elseif("${ENABLE_SANITIZER}" STREQUAL "typesan")
+    set(CMAKE_CXX_FLAGS_SAN
+        "-fsanitize=type"
+        CACHE STRING "TypeSanitizer C++ compiler builds." FORCE)
   endif()
 
   set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_SAN}")
@@ -800,7 +773,10 @@ if(ENABLE_ROCM)
     target_link_libraries(ROCM::libraries INTERFACE roc::rocsolver roc::rocrand)
   endif()
   message("Project HIP_FLAGS: ${CMAKE_HIP_FLAGS}")
-  option(QMC_DISABLE_HIP_HOST_REGISTER "Disable hipHostRegister for pinning host memory" ON)
+  option(QMC_DISABLE_HIP_HOST_REGISTER "Disable hipHostRegister for pinning host memory" OFF)
+  if(QMC_DISABLE_HIP_HOST_REGISTER)
+    message(STATUS "Use of hipHostRegister disabled")
+  endif()
 endif(ENABLE_ROCM)
 
 if(USE_NVTX_API AND QMC_CUDA2HIP)
@@ -869,22 +845,24 @@ if(ENABLE_SYCL)
   endif()
 endif(ENABLE_SYCL)
 
-#--------------------------------------------------------------------
-#  Resolve Vendor(CUDA/HIP/SYCL) and OpenMP runtime incompatibilities
-#--------------------------------------------------------------------
+#-----------------------------------------------------
+#  Resolve Vendor and OpenMP runtime incompatibilities
+#-----------------------------------------------------
 # Some OpenMP offload runtime libraries have composibility issue with vendor native ones.
 # A workaround is making the vendor native runtime responsible for memory allocations and OpenMP associate/disassocate them.
-set(QMC_OFFLOAD_MEM_ASSOCIATED_DEFAULT OFF)
-if(ENABLE_OFFLOAD)
+# CUDA/HIP/SYCL supported
+if(${COMPILER} MATCHES "Clang" AND QMC_CUDA2HIP AND ENABLE_OFFLOAD)
   # Known issue HIP<5.5 https://github.com/ROCm/aomp/issues/253
-  message("check ${COMPILER} ${QMC_CUDA2HIP} ${hip_VERSION}")
-  if(${COMPILER} MATCHES "Clang" AND QMC_CUDA2HIP AND hip_VERSION VERSION_LESS "5.5")
-    set(QMC_OFFLOAD_MEM_ASSOCIATED_DEFAULT ON)
-  endif()
+  # Known performance issue remains in 6.3.3
+  set(QMC_OFFLOAD_MEM_ASSOCIATED_DEFAULT ON)
+else()
+  set(QMC_OFFLOAD_MEM_ASSOCIATED_DEFAULT OFF)
+endif()
+cmake_dependent_option(QMC_OFFLOAD_MEM_ASSOCIATED "Use omp_target_associate_ptr instead of direct OpenMP offload maps in dual-space allocators"
+                       ${QMC_OFFLOAD_MEM_ASSOCIATED_DEFAULT} "ENABLE_OFFLOAD;ENABLE_CUDA OR ENABLE_SYCL" OFF)
+if(QMC_OFFLOAD_MEM_ASSOCIATED)
+  message(STATUS "Use omp_target_associate_ptr instead of direct OpenMP offload maps in dual-space allocators")
 endif()
-cmake_dependent_option(QMC_OFFLOAD_MEM_ASSOCIATED "Manage OpenMP memory allocations via the vendor runtime"
-  ${QMC_OFFLOAD_MEM_ASSOCIATED_DEFAULT} "ENABLE_OFFLOAD;ENABLE_CUDA" OFF)
-
 
 #-------------------------------------------------------------------
 # set up VTune ittnotify library
@@ -912,6 +890,29 @@ else()
   message(STATUS "VTune ittnotify APIs disabled")
 endif()
 
+#-------------------------------------------------------------------
+# set up HPCToolkit library
+#-------------------------------------------------------------------
+
+if(USE_HPCTOOLKIT_API)
+  message(STATUS "Enabling use of HPCToolkit start/stop APIs")
+  find_path(
+    HPCTOOLKIT_INCLUDE_DIR hpctoolkit.h
+    HINTS ${HPCTOOLKIT_ROOT} $ENV{HPCTOOLKIT_ROOT}
+    PATH_SUFFIXES include REQUIRED)
+  message(STATUS "Found HPCTOOLKIT_INCLUDE_DIR ${HPCTOOLKIT_INCLUDE_DIR}")
+  find_library(
+    HPCTOOLKIT_LIBRARY hpctoolkit
+    HINTS ${HPCTOOLKIT_ROOT} $ENV{HPCTOOLKIT_ROOT}
+    PATH_SUFFIXES lib64 lib REQUIRED)
+  message(STATUS "Found HPCTOOLKIT_LIBRARY ${HPCTOOLKIT_LIBRARY}")
+
+  include_directories(${HPCTOOLKIT_INCLUDE_DIR})
+  link_libraries(${HPCTOOLKIT_LIBRARY})
+else()
+  message(STATUS "HPCToolkit start/stop APIs disabled")
+endif()
+
 #-------------------------------------------------------------------
 # Add user extra flags
 #-------------------------------------------------------------------

README.md

@@ -42,6 +42,12 @@ to run examples without having to install QMCPACK yourself, and slides and recor
 Please cite J. Kim _et al._ J. Phys. Cond. Mat. **30** 195901 (2018), https://doi.org/10.1088/1361-648X/aab9c3, and if space allows,
 P. Kent _et al._ J. Chem. Phys. **152** 174105 (2020), https://doi.org/10.1063/5.0004860 . These papers are both open access.
 
+# Installing QMCPACK
+
+[Complete instructions for downloading, compiling, and installing QMCPACK are given in the manual](https://qmcpack.readthedocs.io/en/develop/installation.html).
+Guides are provided for [installing QMCPACK on common workstations and supercomputers](https://qmcpack.readthedocs.io/en/develop/installation.html#installation-instructions-for-common-workstations-and-supercomputers). We also provide build
+scripts are for many systems in the config directory. The following sections of this README give a brief overview. 
+
 # Installation Prerequisites
 
  * C++ 17 and C99 capable compilers. 
@@ -66,23 +72,25 @@ Nightly testing currently includes at least the following software versions:
 
 * Compilers
   * GCC 14.2.0, 12.4.0
-  * Clang/LLVM 19.1.4
-* Boost 1.86.0, 1.79.0
+  * Clang/LLVM 19.1.7
+* Boost 1.87.0, 1.79.0
 * HDF5 1.14.5
 * FFTW 3.3.10
 * CMake 3.30.5
 * MPI
-  * OpenMPI 5.0.5
-* CUDA 12.4
-* ROCm 6.3.0
+  * OpenMPI 5.0.6
+* CUDA 12.8
+* ROCm 6.3.2
+* Python 3.13.1
+* NumPy 2.2.2
 
 For GPU acceleration on NVIDIA GPUs we test LLVM with CUDA using the above versions. On AMD GPUs we support using the latest ROCm
 version and its matching amdclang compiler, as listed above. On a developmental basis we also check the latest Clang and GCC
 development versions, and Intel OneAPI compilers.
 
-GitHub Actions-based tests include additional version combinations from within our two year support window.
+GitHub Actions-based tests include additional version combinations from within our two-year support window.
 
-Workflow tests are currently performed with Quantum ESPRESSO v7.4.0 and PySCF v2.7.0. These check trial wavefunction generation and
+Workflow tests are currently performed with Quantum ESPRESSO v7.4.1 and PySCF v2.8.0. These check trial wavefunction generation and
 conversion through to actual QMC runs.
 
 # Building with CMake