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ferchault
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APDFT
APDFT calculates quantumchemical results for many molecules at once.
https://ferchault.github.io/APDFT/
GNU General Public License v3.0
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Bump scipy from 1.5.4 to 1.10.0
#325
dependabot[bot]
opened
1 year ago
0
Fixed an error caused by structlog 20.2.0
#324
xmiaocat
closed
2 years ago
4
investigate atomic energies during simple chemical reaction
#323
michasahre
opened
3 years ago
0
investigate geometry dependence for more complicated electronic structure
#322
michasahre
opened
3 years ago
0
model core electron density
#321
michasahre
opened
3 years ago
0
calculate contribution of core density
#320
michasahre
opened
3 years ago
0
Compare sum of atomic energies to electronic energy for geomtry changes
#319
michasahre
opened
3 years ago
0
Fits of alchemical potential vs geometry distortion?
#318
michasahre
opened
3 years ago
0
New folder count-enantio
#317
SimonLeonKrug
closed
3 years ago
0
move slice ve 38 to alchemy
#316
michasahre
opened
3 years ago
0
Make graphs for dihedrals butanol
#315
michasahre
closed
3 years ago
0
Make graphs for angles butanol
#314
michasahre
closed
3 years ago
0
prepare calculations for amons ve 38
#313
michasahre
closed
3 years ago
0
get missing cube-file for compound 001847
#312
michasahre
opened
3 years ago
0
check tar.gz generation for last compounds in qm ve 38
#311
michasahre
opened
3 years ago
0
What is the initial charge Z_I for UEG?
#310
michasahre
closed
3 years ago
0
nice contour plots
#309
michasahre
closed
3 years ago
0
get correct slices for angle-calcs
#308
michasahre
closed
3 years ago
0
try different optimizer settings
#307
michasahre
closed
3 years ago
0
resubmit butanol calcs
#306
michasahre
closed
3 years ago
0
Check last atomic energies 38 ve
#305
michasahre
closed
3 years ago
0
Get density slices for butanol geometries
#304
michasahre
closed
3 years ago
0
Prepare dihedral calcs
#303
michasahre
closed
3 years ago
0
Prepare bond stretch calcs
#302
michasahre
closed
3 years ago
0
get last atomic energies slice 38
#301
michasahre
closed
3 years ago
0
move lda data from avl24 to fileserver
#300
michasahre
closed
3 years ago
0
get atomic energies for amons < 32 ve
#299
michasahre
opened
3 years ago
0
get cubes for amons < 32 ve
#298
michasahre
closed
3 years ago
1
submit next portion of amons
#297
michasahre
closed
3 years ago
0
make cube-files
#296
michasahre
closed
3 years ago
0
Are atomic energies from PBE reasonable?
#295
michasahre
closed
3 years ago
1
make cube-files with half mesh or full mesh?
#294
michasahre
closed
3 years ago
0
modifiy input file for troublesome lambda values
#293
michasahre
closed
3 years ago
1
check broken files
#292
michasahre
closed
3 years ago
0
sample geometries
#291
michasahre
opened
3 years ago
3
optimize cpmd calcs
#290
michasahre
closed
3 years ago
2
compile CPMD on avl51 and alchemy
#289
michasahre
closed
3 years ago
0
Calculation Maintenance
#288
michasahre
opened
3 years ago
0
Test if calculation manager finds converged data
#287
michasahre
closed
3 years ago
0
Include nuclear repulsion/core contribution to atomic energy
#286
michasahre
opened
3 years ago
0
Set optimal RR
#285
michasahre
opened
3 years ago
0
Get clean build of CPMD on scicore
#284
michasahre
closed
3 years ago
0
Find PP for PBE calculations
#283
michasahre
closed
3 years ago
0
Analyse results for increasing number of electrons
#282
michasahre
opened
3 years ago
0
Select subset of QM9 for further calculations
#281
michasahre
closed
3 years ago
2
Radial distribution functions to study influence of heteroatom on atomic energy
#280
michasahre
opened
3 years ago
0
Atomic energy dependence on geometry
#279
michasahre
closed
3 years ago
0
Contour plots to visualize effect of heteroatom on atomic energy
#278
michasahre
closed
3 years ago
0
Find backup solution
#277
michasahre
opened
3 years ago
0
Calculations of atomic energies for different number of electrons
#276
michasahre
closed
3 years ago
0
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