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RMGDFT
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rmgdft
RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density functional theory and uses a real space basis and pseudopotentials.
GNU General Public License v2.0
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Vendored copy of ScaLAPACK does not build with GCC 14
#94
prckent
opened
1 week ago
2
Develop merge for 6.1 release
#93
elbriggs
closed
4 months ago
0
Version 6.0.0 merge
#92
elbriggs
closed
5 months ago
0
Updated version numbers.
#91
elbriggs
closed
9 months ago
0
Merge develop into master for upcoming release
#90
elbriggs
closed
9 months ago
0
Compiling on Frontier
#89
aannabe
closed
1 year ago
2
Refresh GUI for Modern Python
#88
JacksonBurns
closed
9 months ago
7
Merge for v5.4.0 release
#87
elbriggs
closed
1 year ago
0
Develop
#86
elbriggs
closed
1 year ago
0
Reverted to old scalapack routine for EXX case to fix rotation issue.
#85
elbriggs
closed
1 year ago
0
Develop
#84
elbriggs
closed
1 year ago
0
Develop
#83
elbriggs
closed
1 year ago
1
Sync develop with master for 5.1 release.
#82
elbriggs
closed
1 year ago
0
Develop
#81
elbriggs
closed
1 year ago
0
Change default for writing .cube files to false so users have to opt …
#80
elbriggs
closed
1 year ago
0
Update to include number of steps to converge in energy test.
#79
elbriggs
closed
1 year ago
0
Why is k-point needed for Real-space basis
#78
DeeliN221
closed
1 year ago
2
RMG v 4.3.1 released
#77
elbriggs
closed
1 year ago
0
RMG Exx integral output
#76
kgasperich
closed
1 year ago
2
100%*** No rule to make target `../blas', needed by `rmg-cpu'. Stop.
#75
BobbyWangg
closed
2 years ago
7
Bump numpy from 1.11.1 to 1.22.0 in /spglib/python
#74
dependabot[bot]
closed
2 years ago
1
unknown argument: '-fcx-limited-range'
#73
yurivict
closed
1 year ago
0
call to function 'operator*' that is neither visible in the template definition nor found by argument-dependent lookup
#72
yurivict
closed
1 year ago
1
AFQMC converter update
#71
camelto2
opened
2 years ago
0
Bump numpy from 1.11.1 to 1.21.0 in /spglib/python
#70
dependabot[bot]
closed
2 years ago
1
error: no matching constructor for initialization of 'std::shared_ptr<double []>'
#69
yurivict
closed
1 year ago
3
fix n_up, n_down in qmcpack interface
#68
kgasperich
closed
3 years ago
0
small fix in QMCPACK interface
#67
kgasperich
closed
3 years ago
0
Inconsistent sign on system_charge input parameter in input vs .options file
#66
dblinger
closed
1 year ago
1
warning: value computed is not used
#65
frobnitzem
closed
3 years ago
1
RMG v4.1.0 released
#64
elbriggs
closed
1 year ago
0
make test fix
#63
elbriggs
closed
4 years ago
1
No rule to make target libeldyn_mod.so
#62
antoscha
closed
1 year ago
4
Verson 4.0.0 released
#61
elbriggs
closed
1 year ago
0
Dielectric tensor
#60
sbisbill
opened
4 years ago
1
Free energy simulation with AIMD
#59
v8b
closed
1 year ago
1
lattice_units option ignored
#58
jjakowski
closed
1 year ago
1
TDDFT restart
#57
jjakowski
closed
1 year ago
3
units for coordinates in log file
#56
jjakowski
closed
1 year ago
1
wrong units in density.cube file
#55
jjakowski
closed
1 year ago
1
printing *cube files (orbitals and density) with TDDFT
#54
jjakowski
closed
1 year ago
1
Adaptive grid coalescing
#53
elbriggs
closed
1 year ago
1
Error: cannot convert ‘float*’ to ‘double*’ in assignment; link fail
#52
jcklasseter
closed
4 years ago
1
rmgdft git can not be checked out on a case insensitive filesystem due to name collisions
#51
prckent
closed
4 years ago
3
Crash on rmg startup
#50
prckent
closed
4 years ago
9
new functionality request: cube files
#49
jjakowski
closed
4 years ago
1
Excessive library linking when executables are built
#48
prckent
opened
4 years ago
0
abs usage compiler fix
#47
prckent
closed
4 years ago
0
range separated functionals for tddft
#46
jjakowski
closed
1 year ago
1
more tests for different lattice types.
#45
WenchangLu
closed
1 year ago
1
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