From 5ff6e4091269d60ae031ad5da61a85bb72b38c6f Mon Sep 17 00:00:00 2001 From: kiwi <46419582+wankiwi@users.noreply.github.com> Date: Wed, 17 Aug 2022 10:43:02 +0800 Subject: [PATCH] Update output.py Signed-off-by: kiwi <46419582+wankiwi@users.noreply.github.com> --- dpdata/cp2k/output.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/dpdata/cp2k/output.py b/dpdata/cp2k/output.py index f91d86045..2f5e9cc61 100644 --- a/dpdata/cp2k/output.py +++ b/dpdata/cp2k/output.py @@ -104,8 +104,8 @@ def handle_single_log_frame(self, lines): # CONSERVED QUANTITY [hartree] = -0.279168013085E+04 energy_pattern_2 = re.compile(r' POTENTIAL ENERGY\[hartree\]\s+=\s+(?P\S+)') energy=None - cell_length_pattern = re.compile(r' INITIAL CELL LNTHS\[bohr\]\s+=\s+(?P\S+)\s+(?P\S+)\s+(?P\S+)') - cell_angle_pattern = re.compile(r' INITIAL CELL ANGLS\[deg\]\s+=\s+(?P\S+)\s+(?P\S+)\s+(?P\S+)') + cell_length_pattern = re.compile(r' (INITIAL ){0,1}CELL LNTHS\[bohr\]\s+=\s+(?P\S+)\s+(?P\S+)\s+(?P\S+)') + cell_angle_pattern = re.compile(r' (INITIAL ){0,1}CELL ANGLS\[deg\]\s+=\s+(?P\S+)\s+(?P\S+)\s+(?P\S+)') cell_A, cell_B, cell_C = (0,0,0,) cell_alpha, cell_beta, cell_gamma=(0,0,0,) cell_a_pattern = re.compile(r' CELL\| Vector a \[angstrom\]:\s+(?P\S+)\s+(?P\S+)\s+(?P\S+)')