move static configurations from setup.py to pyproject.toml #2144
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sunqm
approved these changes
Mar 31, 2024
Shibu778
reviewed
Apr 1, 2024
wxj6000
pushed a commit
to wxj6000/pyscf
that referenced
this pull request
Apr 19, 2024
* move testing options to pytest.ini * move static configurations from setup.py to pyproject.toml * Update CI release jobs --------- Co-authored-by: Qiming Sun <osirpt.sun@gmail.com>
sunqm
added a commit
that referenced
this pull request
May 15, 2024
* local build dftd3/dftd4
* flake8
* fixed issues apis
* add compilation tool for mac
* fixed bugs in unittest
* fixed an issue in unit test
* add fortran compiler
* fortran compiler
* Move dftd3 and dftd4 builder to a separated repo (pyscf-dispersion)
* enable dftd3 & dftd4 for python3.12
* Adjust tests
* add PCM and SMD, gradient and Hessian
* added __init__ files
* debug for ci
* flake8
* add more unit tests && refactor code
* Fix if mf.istype('UHF') for to_uhf() conversion
* Solve conflicts between @Property and __getattr__
* move static configurations from setup.py to pyproject.toml (#2144)
* move testing options to pytest.ini
* move static configurations from setup.py to pyproject.toml
* Update CI release jobs
---------
Co-authored-by: Qiming Sun <osirpt.sun@gmail.com>
* fix pbc df with KPoints input
* Fix pip builder
* reset enuc in _build_supcell_ (#2164)
* reset enuc in _build_supcell_
* add test for enuc reset
---------
Co-authored-by: hongzhouye <>
* Bug fix for single k-point JK-build in PBC DF (#2165)
* bug fix for j-build in get_jk
* bug fix for k-build in get_jk
---------
Co-authored-by: hongzhouye <>
* add missing init file
* Kpoint dft to_hf error (fix issue #2157)
* ancient GCC compatibility
* fix
* local build dftd3/dftd4
* rebase
* fixed bugs in unittest
* add fortran compiler
* rebase
* delete dftd3 and dftd4 files
* legacy SMD
* fortran compiler for mac
* gcc
* which gcc
* found fortran compiler
* fortran compiler
* reinstall gcc
* update unit test for pcm
* relax unit test in agf2
* resolved some comments
* add statement for smd source code
* refactor smd
* fixed bugs
* bugfix
* Skip compiling SMD by default
* Add fortran compiler in Macos build;
Fix conda build.
* empty line at EOF
* Fix SMD configuration in linux wheel
* add an example for SMD
* SkipTest -> skipTest
* excited states for PCM
* revert the changes in dispersion
* EOF
* added warnings in solvent modules when finite difference is used
---------
Co-authored-by: Qiming Sun <osirpt.sun@gmail.com>
Co-authored-by: Michal Krompiec <michal.krompiec@gmail.com>
Co-authored-by: chillenb <chillenbrand15@gmail.com>
Co-authored-by: fishjojo <zhangxing.nju@gmail.com>
Co-authored-by: Hong-Zhou Ye <hzyechem@gmail.com>
Co-authored-by: Maximilian Scheurer <max.scheurer@me.com>
Co-authored-by: Matthew Hennefarth <matthew.hennefarth@gmail.com>
sokolov-group
pushed a commit
to sokolov-group/pyscf
that referenced
this pull request
Jul 29, 2024
* move testing options to pytest.ini * move static configurations from setup.py to pyproject.toml * Update CI release jobs --------- Co-authored-by: Qiming Sun <osirpt.sun@gmail.com>
sokolov-group
pushed a commit
to sokolov-group/pyscf
that referenced
this pull request
Jul 29, 2024
* local build dftd3/dftd4
* flake8
* fixed issues apis
* add compilation tool for mac
* fixed bugs in unittest
* fixed an issue in unit test
* add fortran compiler
* fortran compiler
* Move dftd3 and dftd4 builder to a separated repo (pyscf-dispersion)
* enable dftd3 & dftd4 for python3.12
* Adjust tests
* add PCM and SMD, gradient and Hessian
* added __init__ files
* debug for ci
* flake8
* add more unit tests && refactor code
* Fix if mf.istype('UHF') for to_uhf() conversion
* Solve conflicts between @Property and __getattr__
* move static configurations from setup.py to pyproject.toml (pyscf#2144)
* move testing options to pytest.ini
* move static configurations from setup.py to pyproject.toml
* Update CI release jobs
---------
Co-authored-by: Qiming Sun <osirpt.sun@gmail.com>
* fix pbc df with KPoints input
* Fix pip builder
* reset enuc in _build_supcell_ (pyscf#2164)
* reset enuc in _build_supcell_
* add test for enuc reset
---------
Co-authored-by: hongzhouye <>
* Bug fix for single k-point JK-build in PBC DF (pyscf#2165)
* bug fix for j-build in get_jk
* bug fix for k-build in get_jk
---------
Co-authored-by: hongzhouye <>
* add missing init file
* Kpoint dft to_hf error (fix issue pyscf#2157)
* ancient GCC compatibility
* fix
* local build dftd3/dftd4
* rebase
* fixed bugs in unittest
* add fortran compiler
* rebase
* delete dftd3 and dftd4 files
* legacy SMD
* fortran compiler for mac
* gcc
* which gcc
* found fortran compiler
* fortran compiler
* reinstall gcc
* update unit test for pcm
* relax unit test in agf2
* resolved some comments
* add statement for smd source code
* refactor smd
* fixed bugs
* bugfix
* Skip compiling SMD by default
* Add fortran compiler in Macos build;
Fix conda build.
* empty line at EOF
* Fix SMD configuration in linux wheel
* add an example for SMD
* SkipTest -> skipTest
* excited states for PCM
* revert the changes in dispersion
* EOF
* added warnings in solvent modules when finite difference is used
---------
Co-authored-by: Qiming Sun <osirpt.sun@gmail.com>
Co-authored-by: Michal Krompiec <michal.krompiec@gmail.com>
Co-authored-by: chillenb <chillenbrand15@gmail.com>
Co-authored-by: fishjojo <zhangxing.nju@gmail.com>
Co-authored-by: Hong-Zhou Ye <hzyechem@gmail.com>
Co-authored-by: Maximilian Scheurer <max.scheurer@me.com>
Co-authored-by: Matthew Hennefarth <matthew.hennefarth@gmail.com>
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Changes in this pull request:
cmake --buildis not hardcoded anymore in setup.py and can be set with the environment variable CMAKE_BUILD_PARALLEL_LEVEL, or MAKEFLAGS when using the makefiles generator, if a parallel build is desired. Before, changing this required editing setup.py. The conda build script is also set to -j4 so that it does not take longer.python setup.py sdistis not supported anymore, and in fact sometimes gives inconsistent results, it is replaced withpython -m buildas recommended by the setuptools maintainers.Incorporates suggestions from #2132