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dftbplus
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skprogs
Basic programs for generating Slater-Koster files for the DFTB-method
GNU Lesser General Public License v3.0
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Float confinement powers (rebase of #14)
#51
vanderhe
closed
1 year ago
0
Fix Python install by using pip
#50
aradi
closed
1 year ago
0
Update libxc version in CI workflows
#49
vanderhe
closed
1 year ago
0
Globally set version to v0.1
#48
vanderhe
closed
1 year ago
0
Accessibility of integrator settings from user's perspective
#47
vanderhe
closed
1 month ago
0
Accessibility of max. SCF steps from user's perspective
#46
vanderhe
closed
1 year ago
0
Accessibility of SCF tolerance from user's perspective
#45
vanderhe
closed
1 year ago
0
Further populate regression test database
#44
vanderhe
closed
1 year ago
0
Improve flexibility of subcommands
#43
vanderhe
closed
1 year ago
2
Remove obsolete copy statement in configuration step
#42
vanderhe
closed
1 year ago
0
LCY-PBE and LCY-BNL lack regression testing
#41
vanderhe
closed
1 year ago
0
Generalize HYB-PBE0 to arbitrary HFX portions
#40
vanderhe
closed
1 year ago
0
Fix collectwavecoeffs script to extract Waveplot info
#39
vanderhe
closed
1 year ago
1
Convert scripts into entry points
#38
aradi
closed
2 years ago
0
Add utility to set version number consistently
#37
aradi
closed
2 years ago
0
collectwavecoeffs in sktools broken
#36
awvwgk
closed
1 year ago
0
Use entry_point rather than scripts in sktools
#35
awvwgk
closed
2 years ago
2
sktools exports different version to other skprogs binaries
#34
awvwgk
closed
1 year ago
1
Release version doesn't match tag version
#33
awvwgk
closed
1 year ago
0
Set up basic regression test framework for black-box testing
#32
vanderhe
closed
1 year ago
7
Throw error if SCC not converged and max iterations exceeded
#31
vanderhe
closed
2 years ago
0
Support for global hybrids and CAM functionals
#30
vanderhe
closed
1 year ago
0
Slateratom does not care if a calculation converges
#29
vanderhe
closed
2 years ago
0
Thread safety of anglib and problematic derived types for OMP
#28
vanderhe
opened
2 years ago
0
Replace ewevge by LAPACK's eigensolvers
#27
vanderhe
closed
2 years ago
0
Replace short-range LDA by libXC and cleanup
#26
vanderhe
closed
2 years ago
0
Revise skmanip and remove unrecognized function call
#25
vanderhe
closed
2 years ago
0
add topics
#24
Beliavsky
closed
2 years ago
1
check_version() not found in sktools.common
#23
vanderhe
closed
2 years ago
1
Revise installation process
#22
vanderhe
closed
2 years ago
0
Integration of long-range corrected functionals
#21
vanderhe
closed
2 years ago
1
Revise sktwocnt codebase
#20
vanderhe
closed
2 years ago
1
Question: libxc integration in two-center code
#19
vanderhe
closed
2 years ago
0
Establish consistent formatting of slateratom code
#18
vanderhe
closed
2 years ago
1
Establish consistent formatting in two-center code
#17
vanderhe
closed
2 years ago
1
Update issue templates
#16
bhourahine
closed
2 years ago
1
Small re-wording
#15
bhourahine
closed
2 years ago
0
Float confinement powers
#14
tsihyoung
closed
1 year ago
1
Support OpenMP parallelism
#13
tsihyoung
closed
2 years ago
3
Change type conversion from float/dfloat to real
#12
tsihyoung
closed
2 years ago
1
Intel compiler added to compile example
#11
tsihyoung
closed
2 years ago
1
Changed to LibXC 5 interface
#10
tsihyoung
closed
2 years ago
0
Missing line ending added
#9
bhourahine
closed
2 years ago
0
Repository layout
#8
bhourahine
opened
2 years ago
0
Documentation and tutorial material
#7
bhourahine
opened
2 years ago
0
Git templates for issues
#6
bhourahine
opened
2 years ago
1
Unit / regression tests
#5
bhourahine
closed
1 year ago
0
Parallelised version with LibXC 5.x interface
#4
tsihyoung
closed
2 years ago
6
Adapt style and structure of codebase
#3
vanderhe
closed
2 years ago
0
Incompatibility with Libxc 5.1.2
#2
ezpzbz
closed
2 years ago
3
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