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Insights: cp2k/cp2k
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42 Pull requests merged by 10 people
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Add documentation for local Spack cache
#4211 merged
May 28, 2025 -
DBM/OCL: removed support for profiling kernel execution
#4223 merged
May 27, 2025 -
Resolve name clash for Intel compiler
#4222 merged
May 27, 2025 -
Keep gcc14 until the issues with gcc15 are resolved
#4221 merged
May 26, 2025 -
Fast index first and removed unused variables
#4220 merged
May 26, 2025 -
Revert PR #4174
#4217 merged
May 23, 2025 -
Spack: Some minor quality of life improvements
#4216 merged
May 22, 2025 -
Response forces for external energy method: bug fix for orbital respo…
#4215 merged
May 22, 2025 -
Use podman instead of docker
#4214 merged
May 21, 2025 -
Jvp gfn1 period
#4209 merged
May 19, 2025 -
Drop public Spack cache
#4213 merged
May 19, 2025 -
Drop custom Spack recipes for COSMA and libxsmm
#4212 merged
May 19, 2025 -
Update Spack version to develop-2025-05-18
#4210 merged
May 19, 2025 -
Include tblite into Apple M1 test
#4208 merged
May 16, 2025 -
Fix coding convention issues
#4207 merged
May 16, 2025 -
Add tblite to Linux gnu arch files
#4206 merged
May 16, 2025 -
adding tblite to toolchain
#4204 merged
May 15, 2025 -
HP-DFT modules and regtests
#4138 merged
May 15, 2025 -
Fix serial (ssmp) Spack build
#4205 merged
May 15, 2025 -
fix: add rpath to GREENX_LDFLAGS
#4199 merged
May 14, 2025 -
Recover PEXSI support (with Spack)
#4203 merged
May 14, 2025 -
Clean arch files from PEXSI and QUIP related stuff
#4202 merged
May 14, 2025 -
Exclude ACE from ubuntu ssmp tests
#4200 merged
May 13, 2 9C4A 025 -
GFN2
#4190 merged
May 12, 2025 -
Add custom (local) Spack recipe for ACE
#4198 merged
May 12, 2025 -
Fix creation of C2PK build log file
#4197 merged
May 12, 2025 -
Spack: Simplify directory structure
#4195 merged
May 9, 2025 -
Fix GCP
#4193 merged
May 9, 2025 -
Docker: Add local Spack build cache
#4189 merged
May 8, 2025 -
Update Apple M1 tester (add GreenX and ACE)
#4194 merged
May 8, 2025 -
Update arch file (add ACE)
#4192 merged
May 8, 2025 -
Add ACE to arch file
#4191 merged
May 8, 2025 -
COSMA 2.6.6 -> 2.7.0
#4187 merged
May 7, 2025 -
Tests: Speedup SIRIUS/regtest-1/Fe-upf.inp
#4188 merged
May 7, 2025 -
Toolchain: Suppress build of ninja unit tests
#4186 merged
May 6, 2025 -
Switch to recent COSMA commit from master branch
#4185 merged
May 6, 2025 -
Toolchain: Workaround build issue in SIRIUS 7.7.0
#4184 merged
May 6, 2025 -
add ace support
#4182 merged
May 6, 2025 -
Add Spack build recipe for DeePMD package
#4183 merged
May 5, 2025 -
Add libtorch to spack ssmp build recipe
#4180 merged
May 2, 2025 -
Add OpenMPI 5.0.7 patch for RHEL8
#4179 merged
May 1, 2025 -
Adjust tolerances after Merlin update from RHEL7 to RHEL8
#4178 merged
May 1, 2025
1 Pull request opened by 1 person
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Add regression tester for new Intel ifx compiler
#4224 opened
May 28, 2025
2 Issues closed by 2 people
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Fatal error in internal_Init_thread: Other MPI error
#4225 closed
May 30, 2025 -
The keyword INTENSITY_LIST_NAME of PERIODIC_EFIELD in the newest version
#4196 closed
May 10, 2025
5 Issues opened by 5 people
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v2025.1 build script lists unsupported GPU as supported
#4228 opened
May 31, 2025 -
CP2K combined with plumed: Unable to obtain MD output charge
#4227 opened
May 29, 2025 -
High CPU usage in QS calculation for 128 water molecule cluster using docker image
#4226 opened
May 28, 2025 -
Too large IR/Raman intensities can not be printed properly
#4219 opened
May 26, 2025 -
Question: Spin-orbit coupling Availability
#4218 opened
May 22, 2025
1 Unresolved conversation
Sometimes conversations happen on old items that aren’t yet closed. Here is a list of all the Issues and Pull Requests with unresolved conversations.
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WIP: Add openPMD output
#4058 commented on
May 26, 2025 • 0 new comments