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ulissigroup
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vasp-interactive
GNU Lesser General Public License v2.1
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Dimer method issue
#58
mikejwaters
opened
2 months ago
0
socket mode get stucked without any vasp output
#57
GengSS
opened
2 months ago
2
CONTCAR and XDATCAR can not output right in optimization
#56
wankiwi
opened
8 months ago
0
Can't run vasp via srun。
#55
yinkaaiwu
opened
8 months ago
0
`makefile.include` for Perlmutter
#54
chiang-yuan
opened
9 months ago
6
Compiling on PSC Bridges2
#53
chiang-yuan
closed
10 months ago
0
About the cell optimization
#52
RedStar-Iron
opened
11 months ago
4
Questions: vasp-interactive cannot run a scf step but no error return when submitting a script to SLURM system
#51
phys-chem
opened
12 months ago
4
Questions about Socket Interface Usage
#50
yinkaaiwu
closed
9 months ago
2
Question about ISYM
#49
Andrew-S-Rosen
closed
1 year ago
2
New stdout / stdin processing for VASP 6.4.1+
#48
alchem0x2A
opened
1 year ago
1
Seemingly parsing issues with MLFF and VASP 6.4.1
#47
Alexyjones
opened
1 year ago
5
Ex00 patch
#46
alchem0x2A
closed
1 year ago
0
In correct usage of `_run` in `ex00_test`
#45
alchem0x2A
closed
1 year ago
0
Mlff feature request
#44
alchem0x2A
closed
1 year ago
0
Unexpected pause fix
#43
alchem0x2A
closed
1 year ago
0
[Bug] `_resume_calc` may not work if VASP exists prematurely
#42
alchem0x2A
closed
1 year ago
0
Vasp build tutorial / examples
#41
alchem0x2A
closed
1 year ago
0
Badge update
#40
alchem0x2A
closed
1 year ago
1
VASP MLFF compatibility
#39
Alexyjones
closed
1 year ago
6
Add compatibility test scripts
#38
alchem0x2A
closed
1 year ago
1
[Enhancement] Add lattice support
#37
alchem0x2A
closed
1 year ago
7
Add patch for VASP handling input cell parameters
#36
alchem0x2A
closed
1 year ago
0
Weird stdout behavior
#35
alchem0x2A
closed
1 year ago
2
Enable automatic test job send to nersc test systems
#34
alchem0x2A
closed
1 year ago
1
Add CD/CI workflows for nersc clusters
#33
alchem0x2A
closed
1 year ago
0
Enhancing README / Doc
#32
alchem0x2A
closed
1 year ago
0
Slurm patch 2: enable slurm job step parsing and pause / resume
#31
alchem0x2A
closed
1 year ago
1
Add test scripts on cori / perlmutter and fix _find_mpi_process bug
#30
alchem0x2A
closed
1 year ago
0
Pausing jobs on Slurm systems
#29
alchem0x2A
closed
1 year ago
1
Patch to allow minimal VASP 5 compatibility
#28
alchem0x2A
closed
1 year ago
0
Optimization got stuck in reading stdin
#27
lixinyuu
closed
1 year ago
5
`pause` method may not work in some MPI systems
#26
alchem0x2A
closed
1 year ago
1
Unit tests on NERSC's VASP builds
#25
alchem0x2A
closed
1 year ago
2
vasp process not terminated if in paused mode
#24
alchem0x2A
closed
2 years ago
1
issue with large EDIFFG setting
#23
alchem0x2A
closed
2 years ago
1
Add functionality to pause and resume mpi calculator
#22
alchem0x2A
closed
2 years ago
1
Cell tolerance patch
#21
alchem0x2A
closed
2 years ago
0
Tolerance for round-off error of lattice parameters
#20
alchem0x2A
closed
2 years ago
0
Add examples for benchmarking cluster+al methods
#19
alchem0x2A
closed
2 years ago
0
Patch symmetry bug
#18
alchem0x2A
closed
3 years ago
0
Prevent wrong energy / force when system symmetry changes
#17
alchem0x2A
closed
3 years ago
1
Command bug fix
#16
alchem0x2A
closed
3 years ago
0
[Dask-specific] Picking up correct command in distributed workers
#15
alchem0x2A
closed
3 years ago
0
Add tutorial notebooks
#14
alchem0x2A
closed
3 years ago
0
Add new mode `KubeVaspInteractive` for k8s integration
#13
alchem0x2A
closed
3 years ago
1
add fix for nsw=0 / 1 cases and test
#12
alchem0x2A
closed
3 years ago
0
check if nsw=0 or nsw=1 compatible
#11
alchem0x2A
closed
3 years ago
1
quick patch to the get_scaled_position error and unittest
#10
alchem0x2A
closed
3 years ago
1
Critical issue with atom position writing
#9
alchem0x2A
closed
2 years ago
2
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