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vossjo
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ase-espresso
ase interface for Quantum Espresso
GNU General Public License v3.0
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NotImplementedError: Interactive NEB is not supported
#34
KS-spec
closed
1 year ago
1
Error in espresso.read_espresso_out()
#33
yCobanoglu
closed
3 years ago
2
Noncollinear magnetism: initialize spins
#32
chrisewolf
opened
4 years ago
0
Solve minor bug involving QE output filename
#31
SCingolani
closed
4 years ago
0
DDEC6 and Bader charge analysis, and get_dipole_moment implemented
#30
bencomer
opened
5 years ago
0
Installation of ase-espresso
#29
kuangyia
closed
5 years ago
1
Is there any reason to run 'cp' using mpiexec?
#28
SCingolani
closed
6 years ago
1
Python 3 conversion
#27
jboes
opened
6 years ago
1
unicode / binary file reading patches
#26
jboes
closed
6 years ago
0
Environ
#25
vossjo
closed
6 years ago
0
pwlog2trajectory compatibility with ase-3.14.1 and above
#24
mhangaard
closed
6 years ago
0
Traj files not updated while using vc-relax
#23
arv14ind
closed
7 years ago
1
compatibility with newer numpy
#22
mhangaard
closed
7 years ago
1
Structure optimization fails after first step
#21
mieand
closed
7 years ago
6
internal cell relaxation using vc-relax in ase-espresso
#20
karamadmr
closed
7 years ago
1
Cryptic pw.x error with BEEF-vdW enabled
#19
ajmedford
closed
7 years ago
4
devel-multiespresso
#18
rybrogaard
closed
7 years ago
0
basic python 3.x compatibility
#17
dev-zero
opened
8 years ago
0
Creation of faulty PW input for heavy elements with mass==NaN
#16
ralphk86
closed
7 years ago
1
Somewhat compatible with ase 3.10
#15
chuanshi
closed
7 years ago
0
Implement a new class for exceptions due to convergence errors
#14
RKBK
closed
7 years ago
1
Restructuring the code into a package
#13
lmmentel
closed
8 years ago
0
Using "logfile" option for optimizer results in same output printed to file several times
#12
RKBK
closed
8 years ago
2
correct way to do calc.results
#11
chuanshi
closed
8 years ago
0
magnetic moments from dft+u are stored
#10
chuanshi
closed
8 years ago
0
get_work_function completely fixed without extranneous stuff
#9
chuanshi
closed
9 years ago
0
Wf fix
#8
chuanshi
closed
9 years ago
0
Wf fix
#7
chuanshi
closed
9 years ago
0
[Help] ion_dynamics 'ase3' not allowed
#6
burning86
closed
9 years ago
2
Bug in pwlog2trajectory.get_total_energy
#5
mhoffman
closed
9 years ago
1
Where is the 3d grid amended?
#4
mhoffman
closed
9 years ago
2
Fixed compatability bug with current ASE version
#3
mhoffman
closed
9 years ago
0
dos
#2
ghost
closed
10 years ago
0
traj file incorrect for EOS of a single atom cell systems
#1
marcindulak
closed
10 years ago
5