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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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estimate learning without numerical issues
#275
michasahre
closed
3 years ago
0
Check derivation of equations of motion
#274
michasahre
opened
3 years ago
0
Configure script for CPMD calculation
#273
michasahre
opened
3 years ago
0
Calculate fake kinetic energy of electron density
#272
michasahre
closed
3 years ago
1
Is velocity-verlet implementation correct?
#271
michasahre
closed
3 years ago
3
What is a reasonable size for dEdX?
#270
michasahre
opened
3 years ago
1
Is the initial system sufficiently equlibrated?
#269
michasahre
closed
3 years ago
0
Is the precision of the ase, PROFESS output sufficient?
#268
michasahre
closed
3 years ago
2
Are the units for used for the propagation of the density correct?
#267
michasahre
closed
3 years ago
0
What is a reasonable mass for the electrons?
#266
michasahre
closed
3 years ago
1
Check CPMD code
#265
michasahre
opened
3 years ago
0
How much does energy change with number of lambda values?
#264
michasahre
closed
3 years ago
1
Analyse data from batch 2
#263
michasahre
closed
3 years ago
0
Get NVE results
#262
michasahre
closed
3 years ago
0
Try ase_NVE and compare with PROFESS NVE for Si8
#261
michasahre
closed
3 years ago
1
Find atoms in different molecules but similar environment
#260
michasahre
closed
3 years ago
0
How much does the atomic energy change with box size?
#259
michasahre
closed
3 years ago
3
Weight representation by closeness to atom
#258
michasahre
closed
3 years ago
1
Compare ensemble average CPMD and APDFT-CPMD
#257
michasahre
opened
4 years ago
0
Do one long NVE-MD run as reference
#256
michasahre
closed
3 years ago
0
Calculate rolling temperature average for NVT simulation
#255
michasahre
closed
4 years ago
1
Is the structure ok for NVT-MD?
#254
michasahre
closed
4 years ago
1
Get acquainted with ensemble averages and pair correlation functions
#253
michasahre
opened
4 years ago
0
Analyse alchemical energy for vacR
#252
michasahre
closed
3 years ago
0
Look at results for Si64 MD-simulation
#251
michasahre
closed
4 years ago
0
Check results for 20 molekeln with vacRef
#250
michasahre
closed
3 years ago
2
Test for local optimiality
#249
ferchault
opened
4 years ago
0
Storyboard ANM
#248
ferchault
opened
4 years ago
0
Prepare calculations for selected molecules
#247
michasahre
closed
4 years ago
3
Support for periodic PAW
#246
ferchault
opened
4 years ago
2
Cheap ANM
#245
ferchault
opened
4 years ago
0
Test LJ baseline
#244
ferchault
opened
4 years ago
2
Select 20 (diverse) molecules from QM9 and calculate atomic energies in vacuum reference
#243
michasahre
closed
4 years ago
0
Build parallel PROFESS
#242
michasahre
opened
4 years ago
0
Build PROFESS on Pals computer
#241
michasahre
closed
4 years ago
1
Read PROFESS ion and velocity files for arbitrary systems
#240
michasahre
closed
4 years ago
3
BOMD in Profess for Si8
#239
michasahre
closed
4 years ago
12
Include symmetry in representations
#238
ferchault
opened
4 years ago
1
Which files are necessary to rum PROFESS_CPMD?
#237
michasahre
closed
4 years ago
0
Read and write density for arbitrary number of grid points
#236
michasahre
closed
3 years ago
1
Test alternative schemes for numerical differentiation
#235
ferchault
opened
4 years ago
2
Test density_calculators.DensityOptimizerCPMD
#234
michasahre
closed
4 years ago
1
In density_calculators def calculate_dEdX move density file instead of copying
#233
michasahre
closed
3 years ago
0
Assign temperature/velocity to electron density
#232
michasahre
opened
4 years ago
1
Make test run with silicon crystal
#231
michasahre
closed
4 years ago
5
Combine psi4 calculations
#230
ferchault
opened
4 years ago
0
Locality of nth order kbody derivatives
#229
ferchault
opened
4 years ago
1
Test DM reuse
#228
ferchault
closed
4 years ago
2
Devise a graph test case distinguishing between diamond and hexagonal
#227
ferchault
closed
4 years ago
1
find virtual midpoint example
#226
ferchault
closed
4 years ago
2
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