LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 04:43:50 +01:00
Code Issues Releases Wiki Activity

Correct the qmcpack script

Browse Source
This commit is contained in:
TApplencourt 2016-02-04 18:50:40 +01:00
parent 78317b2f9c
commit 33d70af2e5
2 changed files with 2 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
ocaml/qp_create_ezfio_from_xyz.ml
View File

@ -85,7 +85,7 @@ let list_basis () =
)
in
List.sort basis_list ~cmp:String.ascending
|> String.concat ~sep:"\t"
|> String.concat ~sep:"\n"
(** Run the program *)

2
plugins/qmcpack/qp_convert_qmcpack_from_ezfio.py
View File

@ -90,7 +90,7 @@ basis_raw, sym_raw, _= out.split("\n\n\n")
# |_) (_| _> | _> __) (/_ |_
#
basis_without_header = "\n".join(basis_raw.split("\n")[7:])
basis_without_header = "\n".join(basis_raw.split("\n")[11:])
import re
l_basis_raw = re.split('\n\s*\n', basis_without_header)