- 13 May, 2022 5 commits
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Marco Govoni authored
Updated version to 5.0.0 See merge request west-devel/West!61
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Marco Govoni authored
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Marco Govoni authored
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Marco Govoni authored
Compute dipole matrix See merge request west-devel/West!59
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- 11 May, 2022 4 commits
- 09 May, 2022 5 commits
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Marco Govoni authored
Upgrade to QE 7.0 Closes #4 See merge request west-devel/West!57
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Victor Yu authored
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Victor Yu authored
* Aligned makefiles with QE 7.0 * Cleaned up obsotele and non-standard Fortran code to reduce compiler warnings * Removed unused code * Updated changelog
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Victor Yu authored
Last commit that works with QE 6.8.
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Victor Yu authored
Now there should be only one suffix for binary files.
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- 08 May, 2022 3 commits
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Marco Govoni authored
Add band and spin parallelization to wstat and wfreq See merge request west-devel/West!56
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Marco Govoni authored
Add block distribution to idistribute See merge request west-devel/West!58
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Victor Yu authored
Now idistribute has the block distribution used in QE for pool parallelization.
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- 07 May, 2022 2 commits
- 05 May, 2022 12 commits
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Marco Govoni authored
Update CI See merge request west-devel/West!52
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Victor Yu authored
* Compile the code with `make -j8`. * Add [needs](https://docs.gitlab.com/ee/ci/yaml/#needs) to run jobs in multiple stages concurrently.
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Victor Yu authored
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Victor Yu authored
* test006: PBE0, Gamma only * test007: PBE0, 2 k-points
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Marco Govoni authored
Generate make.depend files See merge request west-devel/West!53
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Victor Yu authored
The repo no longer keeps the `make.depend` files. Instead, they are generated when `make conf` is executed. After making changes to the source code, run `make depend` to refresh the dependencies. If needed, Run `make undepend` to delete the `make.conf` files.
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Marco Govoni authored
Update to QE 6.8 See merge request west-devel/West!51
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Marco Govoni authored
Small I/O fixes See merge request west-devel/West!55
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Victor Yu authored
The two suffixes were used inconsistently in the code. Only .dat should be used going forward.
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Victor Yu authored
This is a temporary solution to get rid of countless lines like "File ./silane.wfreq.restart/zmat_iks00001_iv00003_I000000.raw deleted, as requested" from the output.
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Victor Yu authored
Proposed change using SIZEOF See merge request west-devel/West!54
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Marco Govoni authored
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- 04 May, 2022 2 commits
- 29 Apr, 2022 6 commits
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Victor Yu authored
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Victor Yu authored
* Reworked I/O. QE removed iotk and find_free_unit. In WEST, the former was replaced by JSON and Fortran I/O, while the latter by Fortran 2008 newunit. * Activated support for the ELPA eigensolver, which was not compatible with QE 6.1. * Updated module names to align with QE. Notably, XC functionality is now in the XClib library. * Updated module dependency for parallel build. * Updated GitLab CI to use QE 6.8. Updated test references accordingly. * Todo: Update build instructions in the Doc folder.
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Victor Yu authored
Even if `o_restart_time` < 0.
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Marco Govoni authored
MPI optimization for band groups See merge request west-devel/West!47
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Marco Govoni authored
Initialize pot3D in calc_corr See merge request west-devel/West!49
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Marco Govoni authored
Fix a typo in test004 See merge request west-devel/West!48
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- 16 Jul, 2021 1 commit
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Victor Yu authored
When not restarting, technically pot3D can be taken from solve_gfreq or solve_wfreq. But in general I think calc_corr, called by solve_qp, should initialize pot3D anyway. This fixes the "XwgQ" mode of wfreq, i.e., computing Q from completed W and G.
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