Psi4 is an open-source suite of ab initio quantum chemistry programs designed
for efficient, high-accuracy simulations of a variety of molecular properties.
We can routinely perform computations with more than 2500 basis functions
running serially or on multi-core machines.
With computationally demanding portions written in C++, Pybind11 exports many
of the C++ classes into Python, and a flexible Python driver, Psi4 strives to
be friendly to both users and developers.
===> The following configuration options are available for psi4-1.11:
NATIVE=off: Use native optimization (-march=native)
===> Use 'make config' to modify these settings
python.mk: rename PYTHON_EXT_SUFFIX to PYTHON_TAG, document, etc
EXT_SUFFIX, according to PEP 3149, refers to the full tag and
extension for compiled extension module objects, eg .cpython-311.so,
.cpython-313t.so, etc. We do not use the correct semantic meaning,
and this usage becomes ambiguous and confusing when tags do not
match between bytecode and compiled extension module objects.
Rename our PYTHON_EXT_SUFFIX to PYTHON_TAG to align with PEP 3147's
specification of a magic tag, which consists of implementation name
and shorthand version only. This is meant for bytecode and other
files containing this tag in their filename that do not depend on
a specific Python ABI for the same version. Chase all existing
consumers.
(Only the first 15 lines of the commit message are shown above )
*/*: bump PORTREVISION after OpenBLAS upgrade
Remark: this souldn’t be necessary, because the version of the library is the
same, but due to many changes between these releases, it is safer this way.
PR: 284314
*/*: Add ${PY_SETUPTOOLS} to BUILD_DEPENDS
Fix build when setuptools is removed from RUN_DEPENDS in
Mk/Uses/python.mk.
PR: 270510
Approved by: portmgr (blanket)
all: remove explicit versions in USES=python for "3.x+"
The logic in USES=python will automatically convert this to 3.8+ by
itself.
Adjust two ports that only had Python 3.7 mentioned but build fine
on Python 3.8 too.
finance/quickfix: mark BROKEN with PYTHON
libtool: compile: c++ -DHAVE_CONFIG_H -I. -I../.. -I -I. -I.. -I../.. -I../C++
-DLIBICONV_PLUG -DPYTHON_MAJOR_VERSION=3 -Wno-unused-variable
-Wno-maybe-uninitialized -O2 -pipe -DLIBICONV_PLUG -fstack-protector-strong
-fno-strict-aliasing -DLIBICONV_PLUG -Wall -ansi
-Wno-unused-command-line-argument -Wpointer-arith -Wwrite-strings
-Wno-overloaded-virtual -Wno-deprecated-declarations -Wno-deprecated -std=c++0x
-MT _quickfix_la-QuickfixPython.lo -MD -MP -MF
.deps/_quickfix_la-QuickfixPython.Tpo -c QuickfixPython.cpp -fPIC -DPIC -o
.libs/_quickfix_la-QuickfixPython.o
warning: unknown warning option '-Wno-maybe-uninitialized'; did you mean
'-Wno-uninitialized'? [-Wunknown-warning-option]
QuickfixPython.cpp:175:11: fatal error: 'Python.h' file not found
^~~~~~~~~~
1 warning and 1 error generated.
Reviewed by: portmgr, vishwin, yuri
Differential Revision: <https://reviews.freebsd.org/D40568>
*/*: Change DISTVERSION to have a hyphen when it refers to a specific revision
When DISTVERSION contains the real version and a revision modifier,
such modifier should be separated with '-', not '.'
science/psi4: Correct installed file hierarchy; Alter the test target
The testsuite fails due to various Python-related issues.
Most tests succeed when run individually.
