GAP add export for environmental variables (#42)

* add env * bump zntrack * remove os import
zincware · Apr 5, 2023 · 5ce8fb9 · 5ce8fb9
1 parent e5ab187
commit 5ce8fb9
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Showing 3 changed files with 20 additions and 24 deletions.
diff --git a/ipsuite/models/gap.py b/ipsuite/models/gap.py
@@ -6,7 +6,6 @@
 import dataclasses
 import importlib.resources as pkg_resources
 import logging
-import os
 import subprocess as sp
 import typing
 from collections import OrderedDict
@@ -213,13 +212,10 @@ class GAP(MLModel):
     gap_input_script: Path = zntrack.dvc.outs(zntrack.nwd / "gap.input")
 
     #
-    openblas_num_threads = zntrack.meta.Text(None)
+    OPENBLAS_NUM_THREADS = zntrack.meta.Environment(None)
 
     #
     def _post_init_(self):
-        if self.openblas_num_threads is not None:
-            os.environ["OPENBLAS_NUM_THREADS"] = self.openblas_num_threads
-
         if not self.state.loaded:
             if self.soap is None:
                 self.soap = {}

diff --git a/poetry.lock b/poetry.lock
diff --git a/pyproject.toml b/pyproject.toml
@@ -14,7 +14,7 @@ python = ">=3.10,<3.12"
 libclang = "^15"
 
 znh5md = "^0.1.6a0"
-zntrack = "^0.6.0a3"
+zntrack = "^0.6.0a4"
 
 ase = "^3.22.1"