issues
search
RMGDFT
/
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
47
stars
11
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Vendored copy of ScaLAPACK does not build with GCC 14
#94
prckent
opened
1 month ago
2
Develop merge for 6.1 release
#93
elbriggs
closed
5 months ago
0
Version 6.0.0 merge
#92
elbriggs
closed
6 months ago
0
Updated version numbers.
#91
elbriggs
closed
10 months ago
0
Merge develop into master for upcoming release
#90
elbriggs
closed
10 months ago
0
Compiling on Frontier
#89
aannabe
closed
1 year ago
2
Refresh GUI for Modern Python
#88
JacksonBurns
closed
10 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
Next