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SPARC-X
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SPARC-X-API
GNU General Public License v3.0
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Compatibility with ase 3.23
#47
alchem0x2A
closed
1 week ago
1
check_socket_compatibility fails with srun on more than one processor
#46
ltimmerman3
opened
3 weeks ago
1
Fail to convert a bundle with only input files to ase object when `include_all_files=True`
#45
alchem0x2A
opened
5 months ago
0
Update doc and schemes for socket mode
#44
alchem0x2A
closed
5 months ago
0
Overwriting of output files (low priority)
#43
ltimmerman3
opened
6 months ago
1
Overwriting outputs
#42
ltimmerman3
closed
6 months ago
1
Numpy Version
#41
ltimmerman3
closed
6 months ago
0
Additional bug fix and support of socket communications
#40
alchem0x2A
closed
7 months ago
0
Docstring enhancing and sparc version detection
#39
alchem0x2A
closed
8 months ago
0
Allow choosing API versions in SparcBundle and SPARC calculator
#38
alchem0x2A
closed
8 months ago
0
Add workflow to upstream SPARC JSON API
#37
alchem0x2A
closed
8 months ago
0
Fix stress readout from non-periodic geopt files
#36
alchem0x2A
closed
8 months ago
0
Allow lazy import at root level
#35
alchem0x2A
closed
11 months ago
0
Brand renaming
#34
alchem0x2A
closed
11 months ago
0
Various powerups
#33
alchem0x2A
closed
11 months ago
0
Unexpected behavior in read()
#32
ltimmerman3
opened
1 year 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
Additional DFT calls during ASE-geometric optimization
#20
alchem0x2A
opened
1 year ago
6
Bug in reading geopt results for RELAX_FLAG: 2
#19
ltimmerman3
closed
1 year ago
2
Bug in specifying mesh spacing
#18
ltimmerman3
closed
1 year ago
1
Multi-image support in `sparc-ase gui`
#17
alchem0x2A
closed
1 year ago
0
v0.2 alpha testing
#16
alchem0x2A
closed
1 year ago
2
Complete a draft of README / workable API
#15
alchem0x2A
closed
1 year ago
0
Ion refactor
#14
JacksonKjar
closed
1 year ago
1
bug in interpret_kpoint_shift
#13
bernstei
closed
7 months ago
2
Small Updates
#12
bencomer
closed
1 year ago
2
Fixed error with checking for successful termination
#11
jparas-3
closed
1 year ago
0
write_ions pseudopotential search functionality and docstring
#10
bernstei
closed
7 months ago
4
typo checking for possible mesh spacing inputs
#9
bernstei
closed
1 year ago
3
added method to interpret downsampling input
#8
nianhant
closed
2 years ago
0
add geopt-to-poscar tool AND make RAM-related error message clearer
#7
YorickAndeweg
closed
3 years ago
0
python calculator doesn't support ECUT
#6
bernstei
closed
1 year ago
1
non-default arguments
#5
bernstei
closed
1 year ago
3
makefile assumes MKL scalapack and intel MPI
#4
bernstei
closed
3 years ago
1
fixed incorrect .ion write when directory is not .
#3
ajmedford
closed
4 years ago
2
Rewrite
#2
bencomer
closed
4 years ago
0
Rewrite
#1
bencomer
closed
4 years ago
0