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Commit Graph

11 Commits

Author SHA1 Message Date
Kevin Gasperich
b92a23a853 use np array directly instead of converting to list 2022-04-14 19:02:48 -05:00
anbenali
671dd70ba8 Fixing converter for qmcpack and qp2 with pbc and excited states 2020-10-19 13:50:40 -05:00
Kevin Gasperich
8a975bc95c Update qp_convert_h5_to_ezfio
add cart flag for qmc
2020-10-06 15:07:20 -05:00
Kevin Gasperich
8d2782903b extra line 2020-10-06 15:07:20 -05:00
Kevin Gasperich
56a41e6eef fixed typo 2020-10-06 15:07:20 -05:00
Kevin Gasperich
645911c910 changed converter default behavior for qmc 2020-10-06 15:07:20 -05:00
Kevin Gasperich
9f58d723e3 updated qmcpack converter 2020-10-06 15:07:20 -05:00
Kevin Gasperich
e9842cae9b AB update 2020-10-06 15:07:20 -05:00
Kevin Gasperich
5dd0a1c9bd fix for bytes/string conversion 2020-07-29 17:36:28 -05:00
Kevin Gasperich
bd076b62a4 updated pyscf converter 2020-07-29 14:07:03 -05:00
Kevin Gasperich
afdc1a9205 added cleaner pyscf h5 converter 2020-07-29 12:14:14 -05:00