issues
search
SPARC-X
/
SPARC-X-API
GNU General Public License v3.0
11
stars
10
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Add workflow to publish pypi
#70
alchem0x2A
closed
1 day ago
0
Update README and doc with badge to the documentation site
#69
alchem0x2A
closed
2 days ago
0
enhance doc
#68
alchem0x2A
closed
3 days ago
0
Velocity conversion from SPARC to ASE units
#67
ltimmerman3
opened
1 week ago
0
split old readme into rtd docs
#66
alchem0x2A
closed
1 week ago
0
Initialize gh pages doc configuration
#65
alchem0x2A
closed
1 week ago
0
redesigning quicktest module and fix import message
#64
alchem0x2A
closed
2 weeks ago
0
Enhancement for quicktest
#63
alchem0x2A
closed
2 weeks ago
0
sparc format fails to register and import from ase.io
#62
ltimmerman3
opened
2 weeks ago
2
Adding magmom and magmoms to implemented properties. Can be read from…
#61
ltimmerman3
closed
2 weeks ago
0
Update CI workflow
#60
alchem0x2A
closed
2 weeks ago
0
TODO list for JOSS manuscript
#59
alchem0x2A
opened
3 weeks ago
0
Updated tolerance for position comparison and eps parameter in wrap. …
#58
ltimmerman3
closed
3 weeks ago
0
Joss paper
#57
alchem0x2A
closed
3 weeks ago
0
update manuscript and 1 figure
#56
alchem0x2A
closed
1 month ago
0
Incorrect reinitialization of mesh spacing
#55
ltimmerman3
opened
1 month ago
0
Pass initial magnetic moments from ASE atoms object to SPARC
#54
ltimmerman3
closed
2 weeks ago
1
Adding examples for run_mode_b for simulations of type singlepoint, r…
#53
ltimmerman3
closed
1 month ago
0
Track total SCF calls across restarts
#52
ltimmerman3
opened
1 month ago
0
Incremental reading of static files in socket calculation
#51
alchem0x2A
opened
1 month ago
0
Segmentation fault when running socket in run mode b with OFDFT.
#50
ltimmerman3
opened
1 month ago
1
Add notes for kill-on-bad-exit in doc
#49
alchem0x2A
closed
2 months ago
0
Migration to ASE 3.23
#48
alchem0x2A
opened
2 months ago
0
Compatibility with ase 3.23
#47
alchem0x2A
closed
2 months ago
1
check_socket_compatibility fails with srun on more than one processor
#46
ltimmerman3
closed
3 weeks ago
11
Fail to convert a bundle with only input files to ase object when `include_all_files=True`
#45
alchem0x2A
opened
7 months ago
0
Update doc and schemes for socket mode
#44
alchem0x2A
closed
8 months ago
0
Overwriting of output files (low priority)
#43
ltimmerman3
closed
3 weeks ago
2
Overwriting outputs
#42
ltimmerman3
closed
8 months ago
1
Numpy Version
#41
ltimmerman3
closed
8 months ago
0
Additional bug fix and support of socket communications
#40
alchem0x2A
closed
9 months ago
0
Docstring enhancing and sparc version detection
#39
alchem0x2A
closed
10 months ago
0
Allow choosing API versions in SparcBundle and SPARC calculator
#38
alchem0x2A
closed
10 months ago
0
Add workflow to upstream SPARC JSON API
#37
alchem0x2A
closed
10 months ago
0
Fix stress readout from non-periodic geopt files
#36
alchem0x2A
closed
10 months ago
0
Allow lazy import at root level
#35
alchem0x2A
closed
1 year ago
0
Brand renaming
#34
alchem0x2A
closed
1 year ago
0
Various powerups
#33
alchem0x2A
closed
1 year ago
0
Unexpected behavior in read()
#32
ltimmerman3
closed
1 month ago
5
Fix multiple calls to `SPARC.calculate`
#31
alchem0x2A
closed
1 year ago
0
Slight addition to README
#30
ltimmerman3
closed
1 year ago
0
Refine documentation and add conda support
#29
alchem0x2A
closed
1 year ago
0
merge v0.2 branch to v1.0
#28
alchem0x2A
closed
1 year ago
0
v0.2 update readme
#27
alchem0x2A
closed
1 year ago
0
Add contributor guidelines
#26
alchem0x2A
closed
1 year ago
0
various fixes
#25
alchem0x2A
closed
1 year ago
0
Incorrect dateformat parsing
#24
alchem0x2A
closed
1 year ago
1
Allow customized parameter set
#23
alchem0x2A
closed
1 year ago
1
Additional rules for parameters
#22
alchem0x2A
closed
1 year ago
1
Add contributor template
#21
alchem0x2A
closed
1 year ago
1
Next