mcp,生成数据代码

2025-04-16 11:15:01 +08:00
parent 72045e5cfe
commit 6b92e54a41
66 changed files with 1938 additions and 1483 deletions
--- a/mars_toolkit/init.py
+++ b/mars_toolkit/init.py
--- a/mars_toolkit/pycache/init.cpython-310.pyc
+++ b/mars_toolkit/pycache/init.cpython-310.pyc
--- a/mars_toolkit/compute/init.py
+++ b/mars_toolkit/compute/init.py
--- a/mars_toolkit/compute/pycache/init.cpython-310.pyc
+++ b/mars_toolkit/compute/pycache/init.cpython-310.pyc
--- a/mars_toolkit/compute/pycache/material_gen.cpython-310.pyc
+++ b/mars_toolkit/compute/pycache/material_gen.cpython-310.pyc
--- a/mars_toolkit/compute/pycache/property_pred.cpython-310.pyc
+++ b/mars_toolkit/compute/pycache/property_pred.cpython-310.pyc
--- a/mars_toolkit/compute/pycache/structure_opt.cpython-310.pyc
+++ b/mars_toolkit/compute/pycache/structure_opt.cpython-310.pyc
--- a/mars_toolkit/compute/material_gen.py
+++ b/mars_toolkit/compute/material_gen.py
--- a/mars_toolkit/compute/property_pred.py
+++ b/mars_toolkit/compute/property_pred.py
--- a/mars_toolkit/compute/structure_opt.py
+++ b/mars_toolkit/compute/structure_opt.py
--- a/mars_toolkit/core/init.py
+++ b/mars_toolkit/core/init.py
--- a/mars_toolkit/core/pycache/init.cpython-310.pyc
+++ b/mars_toolkit/core/pycache/init.cpython-310.pyc
--- a/mars_toolkit/core/pycache/cif_utils.cpython-310.pyc
+++ b/mars_toolkit/core/pycache/cif_utils.cpython-310.pyc
--- a/mars_toolkit/core/pycache/config.cpython-310.pyc
+++ b/mars_toolkit/core/pycache/config.cpython-310.pyc
--- a/mars_toolkit/core/pycache/error_handlers.cpython-310.pyc
+++ b/mars_toolkit/core/pycache/error_handlers.cpython-310.pyc
--- a/mars_toolkit/core/pycache/llm_tools.cpython-310.pyc
+++ b/mars_toolkit/core/pycache/llm_tools.cpython-310.pyc
--- a/mars_toolkit/core/pycache/mattergen_wrapper.cpython-310.pyc
+++ b/mars_toolkit/core/pycache/mattergen_wrapper.cpython-310.pyc
--- a/mars_toolkit/core/pycache/utils.cpython-310.pyc
+++ b/mars_toolkit/core/pycache/utils.cpython-310.pyc
--- a/mars_toolkit/core/cif_utils.py
+++ b/mars_toolkit/core/cif_utils.py
--- a/mars_toolkit/core/config.py
+++ b/mars_toolkit/core/config.py
@@ -22,12 +22,12 @@ class Config:
    HTTPS_PROXY = 'http://192.168.168.1:20171'

    # FairChem
-    FAIRCHEM_MODEL_PATH = '/home/ubuntu/50T/lzy/mars-mcp/pretrained_models/fairchem_ckpt/eqV2_86M_omat_mp_salex.pt'
+    FAIRCHEM_MODEL_PATH = '/home/ubuntu/50T/nfs/lzy/mars-mcp/pretrained_models/fairchem_ckpt/eqV2_86M_omat_mp_salex.pt'
    FMAX = 0.05

    # MatterGen
-    MATTERGENMODEL_ROOT = '/home/ubuntu/50T/lzy/mars-mcp/pretrained_models/mattergen_ckpt'
-    MATTERGEN_ROOT='/home/ubuntu/50T/lzy/mars-mcp/mattergen'
+    MATTERGENMODEL_ROOT = '/home/ubuntu/50T/nfs/lzy/mars-mcp/pretrained_models/mattergen_ckpt'
+    MATTERGEN_ROOT='/home/ubuntu/50T/nfs/lzy/mars-mcp/mattergen'
    MATTERGENMODEL_RESULT_PATH = 'results/'

    # Dify
@@ -38,7 +38,7 @@ class Config:
    SEARXNG_HOST="http://192.168.168.1:40032/"

    # Visualization
-    VIZ_CIF_OUTPUT_ROOT = '/home/ubuntu/50T/lzy/mars-mcp/outputs/cif_visualization'
+    VIZ_CIF_OUTPUT_ROOT = '/home/ubuntu/50T/nfs/lzy/mars-mcp/outputs/cif_visualization'

    @classmethod
    def as_dict(cls) -> Dict[str, Any]:
--- a/mars_toolkit/core/llm_tools.py
+++ b/mars_toolkit/core/llm_tools.py
--- a/mars_toolkit/core/mattergen_wrapper.py
+++ b/mars_toolkit/core/mattergen_wrapper.py
--- a/mars_toolkit/misc/init.py
+++ b/mars_toolkit/misc/init.py
--- a/mars_toolkit/misc/pycache/init.cpython-310.pyc
+++ b/mars_toolkit/misc/pycache/init.cpython-310.pyc
--- a/mars_toolkit/misc/pycache/general_tools.cpython-310.pyc
+++ b/mars_toolkit/misc/pycache/general_tools.cpython-310.pyc
--- a/mars_toolkit/misc/pycache/misc_tools.cpython-310.pyc
+++ b/mars_toolkit/misc/pycache/misc_tools.cpython-310.pyc
--- a/mars_toolkit/misc/misc_tools.py
+++ b/mars_toolkit/misc/misc_tools.py
--- a/mars_toolkit/query/init.py
+++ b/mars_toolkit/query/init.py
--- a/mars_toolkit/query/pycache/init.cpython-310.pyc
+++ b/mars_toolkit/query/pycache/init.cpython-310.pyc
--- a/mars_toolkit/query/pycache/dify_search.cpython-310.pyc
+++ b/mars_toolkit/query/pycache/dify_search.cpython-310.pyc
--- a/mars_toolkit/query/pycache/mp_query.cpython-310.pyc
+++ b/mars_toolkit/query/pycache/mp_query.cpython-310.pyc
--- a/mars_toolkit/query/pycache/oqmd_query.cpython-310.pyc
+++ b/mars_toolkit/query/pycache/oqmd_query.cpython-310.pyc
--- a/mars_toolkit/query/pycache/web_search.cpython-310.pyc
+++ b/mars_toolkit/query/pycache/web_search.cpython-310.pyc
--- a/mars_toolkit/query/dify_search.py
+++ b/mars_toolkit/query/dify_search.py
--- a/mars_toolkit/query/mp_query.py
+++ b/mars_toolkit/query/mp_query.py
--- a/mars_toolkit/query/oqmd_query.py
+++ b/mars_toolkit/query/oqmd_query.py
--- a/mars_toolkit/query/web_search.py
+++ b/mars_toolkit/query/web_search.py
--- a/mars_toolkit/services/init.py
+++ b/mars_toolkit/services/init.py
--- a/mars_toolkit/services/pycache/init.cpython-310.pyc
+++ b/mars_toolkit/services/pycache/init.cpython-310.pyc
--- a/mars_toolkit/services/pycache/mattergen_service.cpython-310.pyc
+++ b/mars_toolkit/services/pycache/mattergen_service.cpython-310.pyc
--- a/mars_toolkit/services/mattergen_service.py
+++ b/mars_toolkit/services/mattergen_service.py
--- a/mars_toolkit/visualization/init.py
+++ b/mars_toolkit/visualization/init.py
--- a/mars_toolkit/visualization/pycache/init.cpython-310.pyc
+++ b/mars_toolkit/visualization/pycache/init.cpython-310.pyc
--- a/mars_toolkit/visualization/pycache/band_vis.cpython-310.pyc
+++ b/mars_toolkit/visualization/pycache/band_vis.cpython-310.pyc
--- a/mars_toolkit/visualization/pycache/crystal_vis.cpython-310.pyc
+++ b/mars_toolkit/visualization/pycache/crystal_vis.cpython-310.pyc