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dftlibs
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xcfun
XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
https://dftlibs.org/xcfun/
Mozilla Public License 2.0
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Update AUTHORS.md
#119
robertodr
closed
4 years ago
0
update readme; closes #114
#118
bast
closed
4 years ago
1
Fix compilation with GCC 5.4.0
#117
robertodr
closed
4 years ago
0
Handle 64-bit integers in Fortran properly
#116
robertodr
closed
4 years ago
3
Misc doc
#115
stigrj
closed
4 years ago
1
Update README.md
#114
bast
closed
4 years ago
0
Fix xcfun_get API function
#113
robertodr
closed
4 years ago
1
Rework C++ and Python interfaces
#112
robertodr
opened
4 years ago
0
Cpp example
#111
stigrj
closed
4 years ago
1
Windows and macOS CI on Azure Pipelines
#110
robertodr
closed
4 years ago
0
Code examples
#109
stigrj
closed
4 years ago
2
Remove the -m64 flag; closes #107
#108
ilfreddy
closed
4 years ago
2
`-m64` not recognized on the raspberry pi 3
#107
ilfreddy
closed
4 years ago
2
Documentation pass: building and API docs
#106
robertodr
closed
4 years ago
4
Rename one CMake option
#105
robertodr
closed
4 years ago
2
Drop Python 2.7 from CI jobs
#104
robertodr
closed
4 years ago
7
Drop Python 2.7 support
#103
robertodr
closed
4 years ago
3
add DOI badge, closes #101
#102
bast
closed
4 years ago
0
DOI for XCFun code via Zenodo
#101
bast
closed
4 years ago
6
Fixes for building the Conda recipe on Conda forge
#100
robertodr
closed
4 years ago
1
Install Python module under lib
#99
robertodr
closed
4 years ago
1
Revamp Fortran interface
#98
robertodr
closed
4 years ago
11
Make it possible to set XC_MAX_ORDER within CMake
#97
bast
closed
4 years ago
4
Bind to Python with pybind11
#96
robertodr
closed
4 years ago
25
Package XCFun for Anaconda
#95
robertodr
closed
4 years ago
3
Update Pipfile
#94
robertodr
closed
4 years ago
2
Adding python interface for calculation of energy density only
#93
chjacob-tubs
closed
5 years ago
8
Semi Contracted Mode
#92
ilfreddy
opened
5 years ago
0
Add alias for cleaner use with FetchContent
#91
robertodr
closed
5 years ago
4
XCFun emits a ton of warnings
#90
robertodr
closed
4 years ago
0
Update Autocmake
#89
robertodr
closed
5 years ago
5
Update documentation
#88
ilfreddy
closed
4 years ago
1
Refactor the Fortran example
#87
bast
closed
5 years ago
10
kernel_example.f90 contain a lot of code duplication
#86
bast
closed
5 years ago
2
update Pipfile.lock
#85
bast
closed
5 years ago
5
Remove faulty clang compiler flags
#84
stigrj
closed
5 years ago
0
xc_derivative_index
#83
ilfreddy
closed
4 years ago
6
Remove (unused) OpenMP configuration
#82
robertodr
closed
5 years ago
1
workaround for pipenv install error; fixes #80
#81
bast
closed
5 years ago
4
Travis CI pipeline currently fails on Linux with a pipenv error
#80
bast
closed
5 years ago
0
Make xc_get() part of the API
#79
stigrj
closed
5 years ago
14
Little extension in kernel example: The functional is released now.
#78
danielhfriese
closed
5 years ago
2
Update Pipfile.lock
#77
robertodr
closed
6 years ago
2
Extended kernel example with more examples and more extensive comments.
#76
danielhfriese
closed
6 years ago
4
Change XCFUN_ACCURATE_PBEX_MU -> XCFUN_REF_PBEX_MU
#75
stigrj
closed
6 years ago
2
Manual rebase of the user friendly setup routine
#74
ilfreddy
closed
6 years ago
6
set_param(XC_RANGESEP_MU)
#73
sunqm
opened
6 years ago
2
Restore Python interface tests
#72
robertodr
closed
6 years ago
10
C/C++ standards flags
#71
robertodr
closed
6 years ago
2
Clean up compiler flags
#70
robertodr
closed
4 years ago
5
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