merge devel branch into master #690
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bug introduced by pr#611 list.sum() --> sum(list)
* delete unnecessary files * remove ABACUS codes in relabel.py, fix test files. * Add files via upload * Add files via upload * added abacus interface for init_bulk * modify abacus init_bulk interface in accordance with earlier prs * Add files via upload * Add files via upload * Add files via upload * Add files via upload * Update test_coll_abacus.py * Update README.md * replace STRU_unit functions with poscar_unit functions plus dpdata conversion * added relax_kspacing and md_kspacing for KPT generation. Co-authored-by: LiuRenxi <[email protected]>
…lax step (deepmodeling#631) * fix typo in github actions release to conda * Get from_poscar_path only when from_poscar is true (deepmodeling#537) Change-Id: I17774bee345634e4e72bd783e8112eefaaf9f0d3 Co-authored-by: Zhengju Sha <[email protected]> * Add `minimize` step with `fix 1 all box/relax tri 0.0` Co-authored-by: Han Wang <[email protected]> Co-authored-by: felix5572 <[email protected]> Co-authored-by: shazj99 <[email protected]> Co-authored-by: Zhengju Sha <[email protected]> Co-authored-by: Han Wang <[email protected]>
* pwscf gamma sampling; fix loc_frame conflict * pwscf gamma sampling; fix the conflict between loc_frame descriptor and automatic sel label generation Co-authored-by: Pinchen Xie <[email protected]>
…odeling#670) * Update simplify.py Compatibility for api > 1.0 * Update simplify.py fix the bug when multiple suffix applied, dp test obmit the middle ones and keep the last one, which lead to conflicts in dp test outputs. e.g.: dp test request 4 files: details.0.e.out details.1.e.out details.2.e.out details.3.e.out; actually output 1 file: details.e.out * Update simplify.py import function LooseVersion for API > 1.0
…pmodeling#667) * Change mv to cp when downloading softlinks. * Add explanations relevant to POTCAR's examples. * Fix CH4's vasp-md INCAR example. * Fix bug in make_submission of Auto-test * Add ase, custodian, GromacsWrapper in conda packages. * Fix bug of fp_task_min * Add gromacswrapper to conda recipe * Revert "Fix bug of fp_task_min" This reverts commit 8d7f8a7. * Add numkit recipe * Add `convert_mdata` definition to fix simplify bug. * Debug info * Debug info * Fix bug in autotest * Check autotest confdir * Debug autotest command * Change run_task to [run_task] * Combining tasks together in common_equi * Combining dispatcher in common_equi * Delete debugging info. * Delete irrelevant conda file * Fix bug in common_equi * Add error log in common_prop
(cherry picked from commit 1f1a39c)
Codecov Report
@@ Coverage Diff @@
## master #690 +/- ##
==========================================
+ Coverage 33.16% 33.94% +0.77%
==========================================
Files 86 86
Lines 14837 15424 +587
==========================================
+ Hits 4921 5235 +314
- Misses 9916 10189 +273
Continue to review full report at Codecov.
|
AnguseZhang
approved these changes
Mar 30, 2022
|
@amcadmus Why do we PR from |
I can solve all potential conflicts locally before PR. |
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