Merge master to develop

src/pysme/__init__.py

@@ -13,6 +13,7 @@
 import colorlog
 import tqdm
 from pathlib import Path
+from .config import Config
 
 # numpy 2.x 兼容 shim：把内部实现映射回 numpy.lib.format
 try:
@@ -89,13 +90,14 @@ def emit(self, record):
     libtools.compile_interface()
 
 # Extract the 3DNLTE H line profiles
-if not os.path.exists('~/.sme/hlineprof/lineprof.dat'):
+config = Config()
+if not os.path.exists(f'{config["data.hlineprof"]}/lineprof.dat'):
     """Setup the H line profile data during package installation"""
     import gzip
     from pathlib import Path
 
     # 创建目标目录
-    target_dir = os.path.expanduser("~/.sme/hlineprof")
+    target_dir = os.path.expanduser(config['data.hlineprof'])
     Path(target_dir).mkdir(parents=True, exist_ok=True)
 
     # 获取包内的gz文件路径
@@ -125,4 +127,4 @@ def emit(self, record):
     "solve",
     "uncertainties",
     "smelib",
-]
+]

src/pysme/config.py

@@ -9,7 +9,6 @@
 
 logger = logging.getLogger(__name__)
 
-
 def _requires_load(func):
     def func_new(self, *args, **kwargs):
         if self._cfg is None:
@@ -20,13 +19,13 @@ def func_new(self, *args, **kwargs):
 
 
 class Config:
-    def __init__(self, fname="~/.sme/config.json"):
+    def __init__(self, fname=f"~/.sme/config.json"):
         self.filename = fname
         self._cfg = None
 
         if not exists(self.filename):
             logger.info(
-                f"No cconfiguration file found at {self.filename}, using default values instead"
+                f"No configuration file found at {self.filename}, using default values instead"
             )
             self.filename = join(dirname(__file__), "config_default.json")
 

src/pysme/config_default.json

@@ -1,5 +1,6 @@
 {
     "data.file_server": "https://sme.astro.uu.se/atmos",
+    "data.hlineprof": "~/.sme/hlineprof",
     "data.atmospheres": "~/.sme/atmospheres",
     "data.nlte_grids": "~/.sme/nlte_grids",
     "data.cache.atmospheres": "~/.sme/atmospheres/cache",

src/pysme/init_config.py

@@ -4,13 +4,15 @@
 
 def ensure_user_config():
     # Create folder structure for config files
-    directory = expanduser("~/.sme/")
+    directory = expanduser(f"~/.sme/")
     conf = join(directory, "config.json")
+    hlineprof = join(directory, "hlineprof")
     atmo = join(directory, "atmospheres")
     nlte = join(directory, "nlte_grids")
     cache_atmo = join(atmo, "cache")
     cache_nlte = join(nlte, "cache")
 
+    os.makedirs(directory, exist_ok=True)
     os.makedirs(directory, exist_ok=True)
     os.makedirs(atmo, exist_ok=True)
     os.makedirs(nlte, exist_ok=True)
@@ -21,32 +23,21 @@ def ensure_user_config():
     if not exists(conf):
         print('Create config file')
         # Hardcode default settings?
-        defaults = {
-            "data.file_server": "http://sme.astro.uu.se/atmos",
-            "data.atmospheres": "~/.sme/atmospheres",
-            "data.nlte_grids": "~/.sme/nlte_grids",
-            "data.cache.atmospheres": "~/.sme/atmospheres/cache",
-            "data.cache.nlte_grids": "~/.sme/nlte_grids/cache",
-            "data.pointers.atmospheres": "datafiles_atmospheres.json",
-            "data.pointers.nlte_grids": "datafiles_nlte.json",
-        }
-
-        # Save file to disk
-        with open(conf, "w") as f:
-            json.dump(defaults, f)
+        config_filepath = join(dirname(__file__), "config_default.json")
+        copy(config_filepath, conf)
     # else:
     #     print("Configuration file already exists")
 
     # Copy datafile pointers, for use in the GUI
-    if not exists(expanduser("~/.sme/datafiles_atmospheres.json")):
+    if not exists(expanduser(f"~/.sme/datafiles_atmospheres.json")):
         print("Copy references to datafiles for atmospheres to config directory")
         copy(
             join(dirname(__file__), "datafiles_atmospheres.json"),
-            expanduser("~/.sme/datafiles_atmospheres.json"),
+            expanduser(f"~/.sme/datafiles_atmospheres.json"),
         )
-    if not exists(expanduser("~/.sme/datafiles_nlte.json")):
+    if not exists(expanduser(f"~/.sme/datafiles_nlte.json")):
         print("Copy references to datafiles for nlte to config directory")
         copy(
             join(dirname(__file__), "datafiles_nlte.json"),
-            expanduser("~/.sme/datafiles_nlte.json"),
-    )
+            expanduser(f"~/.sme/datafiles_nlte.json"),
+    )

src/pysme/util.py

@@ -26,6 +26,7 @@
 
 from . import __version__ as smeversion
 from .sme_synth import SME_DLL
+from .config import Config
 
 logger = logging.getLogger(__name__)
 show_progress_bars = False
@@ -434,7 +435,8 @@ def parse_args():
     args = parser.parse_args()
     return args.sme, args.vald, args.fitparameters
 
-H_lineprof = pd.read_csv(os.path.expanduser("~/.sme/hlineprof/lineprof.dat"), sep=' +', names=['Teff', 'logg', 'Fe_H', 'nu', 'wl', 'wlair', 'mu', 'wmu', 'Ic', 'I'], engine='python')
+config = Config()
+H_lineprof = pd.read_csv(os.path.expanduser(f"{config['data.hlineprof']}/lineprof.dat"), sep=' +', names=['Teff', 'logg', 'Fe_H', 'nu', 'wl', 'wlair', 'mu', 'wmu', 'Ic', 'I'], engine='python')
 H_lineprof['wl'] *= 10
 H_lineprof['wl'] = vac2air(H_lineprof['wl'])