Devel #20
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Devel #20
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merge devel branch into master
…n lmp (#696) * metal testing for alloys and pair_coeff compatible with the latest lammps * add bcc self interstitial calculations * bcc interstitial optimization and change some default parameters in lmp * fix lmp default parameters * bcc interstitial optimization * add bcc interstitial unittest Co-authored-by: kevinwenminion <[email protected]>
The latter will not catch `KeyboardInterrupt` and `SystemExit`. See https://stackoverflow.com/a/18982726/9567349.
* fix typo in github actions release to conda * Get from_poscar_path only when from_poscar is true (#537) Change-Id: I17774bee345634e4e72bd783e8112eefaaf9f0d3 Co-authored-by: Zhengju Sha <[email protected]> * Fix QE pwscf AssertionError details in #683 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]>
* fix typo in github actions release to conda * Get from_poscar_path only when from_poscar is true (#537) Change-Id: I17774bee345634e4e72bd783e8112eefaaf9f0d3 Co-authored-by: Zhengju Sha <[email protected]> * feature: merge run.py * fix:fix syntax bug * fix summary ratio bug * fix: fix bug of var(calypso_run_opt_path) not defined * reorganize code v1 * add: add unittest * add: add some explainations of dp+calypso in README.md * change a little bit in readme.md * change position of function * add deepmd-kit>=2.0.1 install_require in setup.py * test failed cause no tensorflow module so add tensorflow in setup.py * calc model devi in command line * fix some small bugs of modd and PBS script of cpu * fix unittest * delete parse_input.dat * fix unittest * first reorganization * secord reorganization * fix bugs * fix: fix bugs in modd_calypso.py write_modd.py and run.py * change functions name and fix bugs * remove modd_calypso.py * remove: remove modd_calypso.py * remove some useless outputs * restore dispatcher/PBS.py * refactor: make some changes in calypso related code - rename model_devi_calypso.py run_calypso.py - rename calypso.py make_calypso.py - add new file calypso_check_outcar.py calypso_run_opt.py - add new file calypso_run_model_devi.py - delete write_modd.py - modify README.md and run.py * refactor: move calypso main code(run.py) into run_calypso.py and modify test_calypso.py * docs: modify README.md related to CALYPSO * delete some useless comments in run.py * add write_model_devi_out function into make_calypso.py for passing unittest * fix a spelling mistake in calypso_run_opt.py (famx -> fmax) * change runopt script's name from run_opt.py to calypso_run_opt.py and fix bug in runopt script * fix unittest 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]>
* add abacus+lcao+dpks interface for dpgen init and run. * fix test abacus make input bug. * Update requirements.txt add dpdata==0.2.6 to requirements. * Update setup.py update dpdata to 0.2.6 * fix bugs concerning abacus in README * update abacus example files to dpmd 2.x and dpdispatcher new version. Co-authored-by: LiuRenxi <[email protected]> Co-authored-by: Han Wang <[email protected]>
* doc: dpgen run machine parameters * unpin sphinx Fix sphinx-doc/sphinx#10291 (comment)
#718) * 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. * Fix the usage of `pair_coeff` in `auto_test` * Delete printed information by `dpgen -h` in manual. * Revert "Add gromacswrapper to conda recipe" This reverts commit 3529e91. * Revert "Add numkit recipe" This reverts commit d19bd77.
Merge master into devel
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