feat: add -v to get dptb version, and update the version.py to load v…

…ersion number and git version (#158)

* Refactor plotting code in dftb2nnsk.py

* refactor(nnsk): Refactor NNSK class in nnsk.py to fix push_decay method and update push options

* update saver.py to save ckpt with name of ovlp

* fix: update nnsk from reference and change the sign of ovp_thr

* update saver.py

* update mos2 example

* Update test_sktb.py with new model weights and fix init_model path in test_md

* docs: Update dftb.md with hBN model training steps and fix formatting

* Refactor main.py to add version flag and handle unknown version

* Update pyproject.toml to add toml dependency

dptb/entrypoints/main.py

@@ -13,6 +13,12 @@
 from dptb.utils.loggers import set_log_handles
 from dptb.utils.config_check import check_config_train
 from dptb.entrypoints.collectskf import skf2pth
+from dptb.version import get_version
+
+try: 
+    version = get_version()
+except:
+    version = "unknown"
 
 def get_ll(log_level: str) -> int:
     """Convert string to python logging level.
@@ -41,14 +47,17 @@ def main_parser() -> argparse.ArgumentParser:
         formatter_class=argparse.ArgumentDefaultsHelpFormatter,
     )
 
+    parser.add_argument('-v', '--version', 
+                        action='version', version=f'%(prog)s {version}', help="show the DeepTB's version number and exit")
+
     subparsers = parser.add_subparsers(title="Valid subcommands", dest="command")
 
     # log parser
     parser_log = argparse.ArgumentParser(
         add_help=False, formatter_class=argparse.ArgumentDefaultsHelpFormatter
     )
     parser_log.add_argument(
-        "-v",
+        "-ll",
         "--log-level",
         choices=["DEBUG", "3", "INFO", "2", "WARNING", "1", "ERROR", "0"],
         default="INFO",
@@ -57,7 +66,7 @@ def main_parser() -> argparse.ArgumentParser:
     )
 
     parser_log.add_argument(
-        "-l",
+        "-lp",
         "--log-path",
         type=str,
         default=None,

dptb/version.py

@@ -1,11 +1,20 @@
 import os
 import subprocess as sp
+import toml, os
 
 MAJOR = 0
 MINOR = 1
 MICRO = 0
 ISRELEASED = False
-VERSION = '%d.%d.%d' % (MAJOR, MINOR, MICRO)
+# VERSION = '%d.%d.%d' % (MAJOR, MINOR, MICRO)
+
+entrypoint_path = os.path.dirname(os.path.abspath(__file__))
+pyproject_path = os.path.join(entrypoint_path, "..", "pyproject.toml") 
+
+with open(pyproject_path, "r") as f:
+    pyproject = toml.load(f)
+    VERSION = pyproject["tool"]["poetry"]["version"]
+
 
 # Return the git revision as a string
 # taken from numpy/numpy
@@ -59,4 +68,9 @@ def get_version(build_version=False):
         date = dt.date.strftime(dt.datetime.now(), "%Y%m%d%H%M%S")
         return VERSION + ".dev" + date
     else:
-        return VERSION + ".dev0+" + GIT_REVISION[:7]
+        return VERSION + ".dev0+" + GIT_REVISION[:7]
+
+if __name__ == "__main__":
+    GIT_REVISION = _get_git_version()
+    print(GIT_REVISION)
+    print(get_version())

pyproject.toml

@@ -28,6 +28,7 @@ torch_scatter = "2.1.2"
 torch_geometric = ">=2.4.0"
 opt-einsum = "3.3.0"
 h5py = "3.7.0"
+toml="*"
 
 
 [tool.poetry.group.dev.dependencies]
@@ -50,6 +51,7 @@ torch_scatter = "2.1.2"
 torch_geometric = ">=2.4.0"
 opt-einsum = "3.3.0"
 h5py = "3.7.0"
+toml="*"
 
 
 [tool.poetry.group.3Dfermi]