
doi: 10.5281/zenodo.10519816 , 10.5281/zenodo.10044794 , 10.5281/zenodo.8284155 , 10.5281/zenodo.10645299 , 10.5281/zenodo.13773986 , 10.5281/zenodo.10068037 , 10.5281/zenodo.13921187 , 10.5281/zenodo.10044805 , 10.5281/zenodo.17373420 , 10.5281/zenodo.10966783 , 10.5281/zenodo.18078393 , 10.5281/zenodo.14628826 , 10.5281/zenodo.10729946 , 10.5281/zenodo.8062813 , 10.5281/zenodo.14575187 , 10.5281/zenodo.10399417 , 10.5281/zenodo.14656675 , 10.5281/zenodo.17861865 , 10.5281/zenodo.10091610 , 10.5281/zenodo.14837130 , 10.5281/zenodo.11182584 , 10.5281/zenodo.13309091 , 10.5281/zenodo.10881841 , 10.5281/zenodo.10041800 , 10.5281/zenodo.10594228 , 10.5281/zenodo.13308981 , 10.5281/zenodo.8127178 , 10.5281/zenodo.15042351 , 10.5281/zenodo.10044788 , 10.5281/zenodo.10494685 , 10.5281/zenodo.15492134 , 10.5281/zenodo.10044810 , 10.5281/zenodo.10810723 , 10.5281/zenodo.10460657 , 10.5281/zenodo.8280876 , 10.5281/zenodo.15567715 , 10.5281/zenodo.15603303 , 10.5281/zenodo.10044799 , 10.5281/zenodo.15508787 , 10.5281/zenodo.10044793 , 10.5281/zenodo.10846154 , 10.5281/zenodo.16814529 , 10.5281/zenodo.14629634 , 10.5281/zenodo.10611945 , 10.5281/zenodo.10044789 , 10.5281/zenodo.13333156 , 10.5281/zenodo.15292570 , 10.5281/zenodo.10044800 , 10.5281/zenodo.14837116 , 10.5281/zenodo.10464308 , 10.5281/zenodo.8317316 , 10.5281/zenodo.13139853 , 10.5281/zenodo.11052342 , 10.5281/zenodo.14656666 , 10.5281/zenodo.10139863 , 10.5281/zenodo.15391799 , 10.5281/zenodo.10443416 , 10.5281/zenodo.10044808 , 10.5281/zenodo.11602431 , 10.5281/zenodo.18080285 , 10.5281/zenodo.14835016 , 10.5281/zenodo.8266242 , 10.5281/zenodo.14853821 , 10.5281/zenodo.10347038 , 10.5281/zenodo.17929913 , 10.5281/zenodo.18079427 , 10.5281/zenodo.10044797 , 10.5281/zenodo.16907713 , 10.5281/zenodo.14807624 , 10.5281/zenodo.15641940 , 10.5281/zenodo.10951537 , 10.5281/zenodo.17168570 , 10.5281/zenodo.13800090 , 10.5281/zenodo.10334246 , 10.5281/zenodo.10689972 , 10.5281/zenodo.14920620 , 10.5281/zenodo.14834967 , 10.5281/zenodo.16945107 , 10.5281/zenodo.14600176 , 10.5281/zenodo.8307161 , 10.5281/zenodo.15546157 , 10.5281/zenodo.16934798 , 10.5281/zenodo.11406172 , 10.5281/zenodo.10773805 , 10.5281/zenodo.10980767 , 10.5281/zenodo.10044804 , 10.5281/zenodo.17297785 , 10.5281/zenodo.14837593 , 10.5281/zenodo.11168647 , 10.5281/zenodo.18176178 , 10.5281/zenodo.11507849 , 10.5281/zenodo.11002477 , 10.5281/zenodo.10373804 , 10.5281/zenodo.11869423 , 10.5281/zenodo.10652530 , 10.5281/zenodo.14957508 , 10.5281/zenodo.13737548 , 10.5281/zenodo.7720998 , 10.5281/zenodo.14827767 , 10.5281/zenodo.10791431 , 10.5281/zenodo.10065200 , 10.5281/zenodo.14759580 , 10.5281/zenodo.14545500 , 10.5281/zenodo.11688430 , 10.5281/zenodo.8137147 , 10.5281/zenodo.10044815 , 10.5281/zenodo.10253700 , 10.5281/zenodo.10547826 , 10.5281/zenodo.18215053 , 10.5281/zenodo.11267874 , 10.5281/zenodo.8157630 , 10.5281/zenodo.16540389 , 10.5281/zenodo.12737008 , 10.5281/zenodo.8310643 , 10.5281/zenodo.18142406 , 10.5281/zenodo.12630342 , 10.5281/zenodo.10044796 , 10.5281/zenodo.16928366 , 10.5281/zenodo.10044801 , 10.5281/zenodo.18263681 , 10.5281/zenodo.18329689
doi: 10.5281/zenodo.10519816 , 10.5281/zenodo.10044794 , 10.5281/zenodo.8284155 , 10.5281/zenodo.10645299 , 10.5281/zenodo.13773986 , 10.5281/zenodo.10068037 , 10.5281/zenodo.13921187 , 10.5281/zenodo.10044805 , 10.5281/zenodo.17373420 , 10.5281/zenodo.10966783 , 10.5281/zenodo.18078393 , 10.5281/zenodo.14628826 , 10.5281/zenodo.10729946 , 10.5281/zenodo.8062813 , 10.5281/zenodo.14575187 , 10.5281/zenodo.10399417 , 10.5281/zenodo.14656675 , 10.5281/zenodo.17861865 , 10.5281/zenodo.10091610 , 10.5281/zenodo.14837130 , 10.5281/zenodo.11182584 , 10.5281/zenodo.13309091 , 10.5281/zenodo.10881841 , 10.5281/zenodo.10041800 , 10.5281/zenodo.10594228 , 10.5281/zenodo.13308981 , 10.5281/zenodo.8127178 , 10.5281/zenodo.15042351 , 10.5281/zenodo.10044788 , 10.5281/zenodo.10494685 , 10.5281/zenodo.15492134 , 10.5281/zenodo.10044810 , 10.5281/zenodo.10810723 , 10.5281/zenodo.10460657 , 10.5281/zenodo.8280876 , 10.5281/zenodo.15567715 , 10.5281/zenodo.15603303 , 10.5281/zenodo.10044799 , 10.5281/zenodo.15508787 , 10.5281/zenodo.10044793 , 10.5281/zenodo.10846154 , 10.5281/zenodo.16814529 , 10.5281/zenodo.14629634 , 10.5281/zenodo.10611945 , 10.5281/zenodo.10044789 , 10.5281/zenodo.13333156 , 10.5281/zenodo.15292570 , 10.5281/zenodo.10044800 , 10.5281/zenodo.14837116 , 10.5281/zenodo.10464308 , 10.5281/zenodo.8317316 , 10.5281/zenodo.13139853 , 10.5281/zenodo.11052342 , 10.5281/zenodo.14656666 , 10.5281/zenodo.10139863 , 10.5281/zenodo.15391799 , 10.5281/zenodo.10443416 , 10.5281/zenodo.10044808 , 10.5281/zenodo.11602431 , 10.5281/zenodo.18080285 , 10.5281/zenodo.14835016 , 10.5281/zenodo.8266242 , 10.5281/zenodo.14853821 , 10.5281/zenodo.10347038 , 10.5281/zenodo.17929913 , 10.5281/zenodo.18079427 , 10.5281/zenodo.10044797 , 10.5281/zenodo.16907713 , 10.5281/zenodo.14807624 , 10.5281/zenodo.15641940 , 10.5281/zenodo.10951537 , 10.5281/zenodo.17168570 , 10.5281/zenodo.13800090 , 10.5281/zenodo.10334246 , 10.5281/zenodo.10689972 , 10.5281/zenodo.14920620 , 10.5281/zenodo.14834967 , 10.5281/zenodo.16945107 , 10.5281/zenodo.14600176 , 10.5281/zenodo.8307161 , 10.5281/zenodo.15546157 , 10.5281/zenodo.16934798 , 10.5281/zenodo.11406172 , 10.5281/zenodo.10773805 , 10.5281/zenodo.10980767 , 10.5281/zenodo.10044804 , 10.5281/zenodo.17297785 , 10.5281/zenodo.14837593 , 10.5281/zenodo.11168647 , 10.5281/zenodo.18176178 , 10.5281/zenodo.11507849 , 10.5281/zenodo.11002477 , 10.5281/zenodo.10373804 , 10.5281/zenodo.11869423 , 10.5281/zenodo.10652530 , 10.5281/zenodo.14957508 , 10.5281/zenodo.13737548 , 10.5281/zenodo.7720998 , 10.5281/zenodo.14827767 , 10.5281/zenodo.10791431 , 10.5281/zenodo.10065200 , 10.5281/zenodo.14759580 , 10.5281/zenodo.14545500 , 10.5281/zenodo.11688430 , 10.5281/zenodo.8137147 , 10.5281/zenodo.10044815 , 10.5281/zenodo.10253700 , 10.5281/zenodo.10547826 , 10.5281/zenodo.18215053 , 10.5281/zenodo.11267874 , 10.5281/zenodo.8157630 , 10.5281/zenodo.16540389 , 10.5281/zenodo.12737008 , 10.5281/zenodo.8310643 , 10.5281/zenodo.18142406 , 10.5281/zenodo.12630342 , 10.5281/zenodo.10044796 , 10.5281/zenodo.16928366 , 10.5281/zenodo.10044801 , 10.5281/zenodo.18263681 , 10.5281/zenodo.18329689
[0.6.1] Added Support for ONETEP recipes (@nekkrad) New Espresso recipe for ASE external relaxations (@tomdemeyere) Fixed Fixed bug where autoamtic k-point schemes in VASP would return kpts as list[float] instead of list[int] VASP runs now respect the CHECK_CONVERGENCE global setting when set to False Fixed bug where the gamma-point only version of VASP was being called if kpts was None but kspacing was not None Removed Removed the broken TRICs support with Sella Removed the covalent_to_db function
Please cite this work as follows if you use quacc.
| selected citations These citations are derived from selected sources. This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | 3 | |
| popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network. | Top 10% | |
| influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | Average | |
| impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network. | Average |
