From 31c3ab0734066a586d0b039419cda4a013cb2f62 Mon Sep 17 00:00:00 2001 From: Yutang Li Date: Mon, 6 Jan 2025 20:40:51 +0800 Subject: [PATCH] =?UTF-8?q?=E6=80=BB=E8=83=BD=E9=87=8F=E5=BA=94=E8=AF=A5?= =?UTF-8?q?=E6=98=AFpotential?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- router/fairchem_router.py | 2 +- services/fairchem_service.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/router/fairchem_router.py b/router/fairchem_router.py index 05a7b3f..29f376a 100644 --- a/router/fairchem_router.py +++ b/router/fairchem_router.py @@ -51,7 +51,7 @@ The following is the optimized crystal structure information: ### Optimized {output_format.upper()} Content: ```{output_format} -{optimized_content[:800]} +{optimized_content[:300]} ``` Due to length limitations, the complete {output_format.upper()} file has been uploaded to the following link: diff --git a/services/fairchem_service.py b/services/fairchem_service.py index c105bc7..7cbbf1f 100644 --- a/services/fairchem_service.py +++ b/services/fairchem_service.py @@ -78,7 +78,7 @@ def optimize_structure(atoms: Atoms, output_format: str): optimization_log = f.getvalue() # 同时输出到控制台 print(optimization_log) - total_energy = atoms.get_total_energy() + total_energy = atoms.get_potential_energy() # 处理对称性 if output_format == "cif":