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SPARC-X
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SPARC
Simulation Package for Ab-initio Real-space Calculations
GNU General Public License v3.0
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Updated tests, docs and mlff subfolder names
#216
shashikant193
opened
4 days ago
0
Added hooks for HIP
#215
abhirajsharma
closed
1 week ago
0
Updated cyclix-MLFF arxiv paper in Manual_mlff
#214
shashikant193
closed
1 week ago
0
Added on-the-fly MLFF
#213
shashikant193
closed
1 week ago
0
Added compiler flags for AMD
#212
abhirajsharma
closed
1 week ago
0
fix a bug in xc_rhotol and change estimation function of Ecut
#211
YaphetS-jx
closed
2 months ago
0
Magnetization calculation in cyclix
#210
sharm608
closed
3 weeks ago
5
Fix broken build toolchain
#209
alchem0x2A
closed
4 months ago
0
add Kronecker Laplacian functions
#208
YaphetS-jx
closed
4 months ago
0
Firx bug in non-orthogonal cell and add warnings
#207
YaphetS-jx
closed
7 months ago
0
add NPT_SCALE_CONSTRAINTS
#206
StevenZhangCSFM
closed
9 months ago
0
Fixing build bugs in CI; pinning deps package versions
#205
alchem0x2A
closed
10 months ago
0
Fix a bug in defining type of woccfac
#204
YaphetS-jx
closed
10 months ago
0
Fix build error in CI setup
#203
alchem0x2A
closed
10 months ago
0
Updated documentation
#202
shashikant193
closed
10 months ago
0
Updated the Documentation
#201
shashikant193
closed
10 months ago
0
fix bug in printing exact exchange energy densities
#200
YaphetS-jx
closed
11 months ago
0
Enable cyclix with DP only and update 1 test
#199
YaphetS-jx
closed
11 months ago
0
changes for GPU hooks and bug fixed
#198
YaphetS-jx
closed
11 months ago
0
add band structure calculation
#197
xuqimen
closed
11 months ago
0
bug fixed and add tests
#196
YaphetS-jx
closed
11 months ago
0
add GPU hook for SQ
#195
YaphetS-jx
closed
11 months ago
0
Update installation instructions from conda-forge
#194
alchem0x2A
closed
11 months ago
0
release of non-collinear spin
#193
YaphetS-jx
closed
11 months ago
0
add headfile
#192
StevenZhangCSFM
closed
1 year ago
0
add headfile
#191
StevenZhangCSFM
closed
1 year ago
0
add rscan
#190
StevenZhangCSFM
closed
1 year ago
0
Help with extracting band gap and band structure
#189
Jiang-eat-sugar
closed
10 months ago
10
add_r2scan
#188
StevenZhangCSFM
closed
1 year ago
0
Tangza
#187
tzajack
closed
1 year ago
0
decompose exchange and correlation functions
#186
YaphetS-jx
closed
1 year ago
0
Fix bug in in CI workflow
#185
alchem0x2A
closed
1 year ago
0
Release cyclix with SOC, add documentation and testsuites
#184
YaphetS-jx
closed
1 year ago
0
Release cyclix with SOC, add documentation and testsuites
#183
YaphetS-jx
closed
1 year ago
0
Segmentation fault after running the compiled sparc-x on anvil and rockfish cluster
#182
Jiang-eat-sugar
closed
1 year ago
15
ASE Calculator Interface
#181
tgmaxson
opened
1 year ago
5
Update README.md
#180
phanish-suryanarayana
closed
1 year ago
0
errMsg nlcc scan
#179
StevenZhangCSFM
closed
1 year ago
0
The energy of crystal structure from RELAX_FLAG: 2/1 is lower than that from RELAX_FLAG: 3
#178
Jiang-eat-sugar
closed
1 year ago
2
What is the preferred K-point grid?
#177
Jiang-eat-sugar
closed
1 year ago
1
What is "WARNING: The density after mixing has negative components!"
#176
Jiang-eat-sugar
closed
1 year ago
8
modify manual introduction contributors citation
#175
StevenZhangCSFM
closed
1 year ago
0
modify manual introduction contributors citation
#174
StevenZhangCSFM
closed
1 year ago
0
modify manual introduction contributors citation
#173
StevenZhangCSFM
closed
1 year ago
0
How does the tag "RELAX_MAXDILAT" work in relaxation calculation?
#172
Jiang-eat-sugar
closed
1 year ago
7
Switch from MPI_Reduce to MPI_Allreduce for avoiding unexpected MPI i…
#171
YaphetS-jx
closed
1 year ago
0
fix a few compile warnings
#170
YaphetS-jx
closed
1 year ago
0
change SPARCX_ACCEL flag
#169
YaphetS-jx
closed
1 year ago
0
add FFT nproc confinements
#168
StevenZhangCSFM
closed
1 year ago
0
add FFT nproc confinements
#167
StevenZhangCSFM
closed
1 year ago
0
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