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Fix issue #335 and #337 #336

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Merged
lohedges merged 6 commits into from
Jul 23, 2025
Merged

Fix issue #335 and #337 #336

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d6eaa3e
Remove duplicate kartograf requirement.
lohedges Jul 23, 2025
1e2c930
Update to new Boost package naming scheme.
lohedges Jul 23, 2025
b02f3db
Remove Boost from run requirements.
lohedges Jul 23, 2025
b3b8ffe
Update CHANGELOG. [ci skip]
lohedges Jul 23, 2025
d2805d2
SireRDKit requires C++20 standard.
lohedges Jul 23, 2025
9ca8447
Update CHANGELOG. [ci skip]
lohedges Jul 23, 2025
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7 changes: 7 additions & 0 deletions corelib/CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -370,10 +370,17 @@ else()
CHECK_CXX_COMPILER_FLAG( "-std=c++17" SIRE_HAS_CPP_17 )
endif()

if ( CMAKE_CXX_COMPILER_ID MATCHES "MSVC" )
CHECK_CXX_COMPILER_FLAG( "/std:c++20" SIRE_HAS_CPP_20 )
else()
CHECK_CXX_COMPILER_FLAG( "-std=c++20" SIRE_HAS_CPP_20 )
endif()

save_sire_variable( "SIRE_HAS_CPP_LIB" "${SIRE_HAS_CPP_LIB}" )

save_sire_variable( "SIRE_HAS_CPP_14" "${SIRE_HAS_CPP_14}" )
save_sire_variable( "SIRE_HAS_CPP_17" "${SIRE_HAS_CPP_17}" )
save_sire_variable( "SIRE_HAS_CPP_20" "${SIRE_HAS_CPP_20}" )

option( SIRE_SKIP_LIBC++ "Force Sire to ignore libc++ (e.g. in case of broken clang on linux" OFF )

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2 changes: 2 additions & 0 deletions doc/source/changelog.rst
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Expand Up @@ -21,6 +21,8 @@ organisation on `GitHub <https://github.com/openbiosim/sire>`__.
creating a molecule from a ``SOMD`` perturbation file.
* Fix evaluation of custom force energies from OpenMM XML files by correctly looping over
interaction groups.
* Switch to new Boost Conda package naming scheme for host requirements.
* Use C++20 standard for SireRDKit plugin.

`2025.1.0 <https://github.com/openbiosim/sire/compare/2024.4.2...2025.1.0>`__ - June 2025
-----------------------------------------------------------------------------------------
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2 changes: 0 additions & 2 deletions recipes/sire/conda_build_config.yaml
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Expand Up @@ -15,7 +15,5 @@ cxx_compiler_version:
- 12.3.0 # [linux]

pin_run_as_build:
boost:
max_pin: x.x
openmm:
max_pin: x.x
4 changes: 0 additions & 4 deletions requirements_bss.txt
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Expand Up @@ -15,10 +15,6 @@ openmmtools >= 0.21.5
ambertools >= 22 ; sys_platform != "win32"
gromacs ; sys_platform != "win32" and platform_machine != "arm64"

# kartograf on Windows pulls in an openfe that has an old / incompatble
# ambertools
kartograf >= 1.0.0 ; sys_platform != "win32"

# The following are actual BioSimSpace run-time requirements. Please update
# this list as new requirements are added.
configargparse
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5 changes: 3 additions & 2 deletions requirements_host.txt
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@@ -1,11 +1,12 @@
# Host requirements for Sire.

boost
gsl
lazy_import
libboost-devel
libboost-python-devel
libcblas
libnetcdf
librdkit-dev
librdkit-dev > 2024.09.6
openmm >= 8.1
pandas
python
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1 change: 0 additions & 1 deletion requirements_run.txt
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@@ -1,6 +1,5 @@
# Runtime requirements for Sire.

boost
gsl
lazy_import
libnetcdf
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6 changes: 5 additions & 1 deletion wrapper/Convert/SireRDKit/CMakeLists.txt
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Expand Up @@ -4,7 +4,7 @@
#
##########################################

if (SIRE_HAS_CPP_17)
if (SIRE_HAS_CPP_20)
# Find RDKit libraries
find_package(RDKit)

Expand All @@ -24,8 +24,12 @@ if (SIRE_HAS_CPP_17)
# RDKit needs this definition set on Windows
add_definitions(-DWIN32)
add_definitions(-DRDKIT_DYN_LINK)
add_compile_options("/std:c++20")
else()
add_compile_options(-std=c++20)
endif()


if (APPLE)
# RDKit uses std::bad_any_cast, which isn't available by default
# with MacOS 10.9. But it is supplied with conda, so need to mark
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