From b129798aeba82facc86ff61a5758dcdfbc648890 Mon Sep 17 00:00:00 2001
From: "T.Tian" <alchem0x2a@gmail.com>
Date: Wed, 17 Jan 2024 01:50:59 +0800
Subject: [PATCH] add tests for json api

---
 sparc/utils.py             | 21 ++++++++++++--------
 tests/test_sparc_bundle.py | 39 ++++++++++++++++++++------------------
 2 files changed, 34 insertions(+), 26 deletions(-)

diff --git a/sparc/utils.py b/sparc/utils.py
index ab2a2be..c088e29 100644
--- a/sparc/utils.py
+++ b/sparc/utils.py
@@ -141,15 +141,20 @@ def locate_api(json_file=None, doc_path=None):
         doc_root = os.environ.get("SPARC_DOC_PATH", None)
         if doc_root is not None:
             doc_path = Path(doc_root) / ".LaTeX"
+    else:
+        doc_path = Path(doc_path)    
     
-    if doc_path is not None:
-        with tempfile.TemporaryDirectory() as tmpdir:
-            tmpdir = Path(tmpdir)
-            tmpfile = tmpdir / "parameters.json"
-            with open(tmpfile, "w") as fd:
-                fd.write(SPARCDocParser.json_from_directory(doc_path))
-            api = SparcAPI(tmpfile)
-        return api
+    if (doc_path is not None) and doc_path.is_dir():
+        try:
+            with tempfile.TemporaryDirectory() as tmpdir:
+                tmpdir = Path(tmpdir)
+                tmpfile = tmpdir / "parameters.json"
+                with open(tmpfile, "w") as fd:
+                    fd.write(SPARCDocParser.json_from_directory(doc_path, include_subdirs=True))
+                    api = SparcAPI(tmpfile)
+            return api
+        except Exception:
+            pass
 
     api = SparcAPI()
     return api
diff --git a/tests/test_sparc_bundle.py b/tests/test_sparc_bundle.py
index a18c19d..548ea60 100644
--- a/tests/test_sparc_bundle.py
+++ b/tests/test_sparc_bundle.py
@@ -195,30 +195,33 @@ def test_bundle_diff_label(fs):
         sp = SparcBundle(directory="test.sparc", mode="r")
 
 
-def test_bundle_write_multi(fs):
+def test_bundle_write_multi():
     import numpy as np
     from ase.build import bulk
     from ase.io import read, write
 
     from sparc.io import read_sparc, write_sparc
 
-    fs.create_dir("test.sparc")
-    atoms = bulk("Cu") * [4, 4, 4]
-    images = [atoms]
-    write_sparc("test.sparc", atoms)
-    write_sparc("test.sparc", images)
-    write("test.sparc", atoms, format="sparc")
-    write("test.sparc", images, format="sparc")
-    images.append(atoms.copy())
-    with pytest.raises(Exception):
-        write_sparc("test.sparc", images)
-
-    with pytest.raises(Exception):
-        write("test.sparc", images, format="sparc")
-
-    atoms2 = read_sparc("test.sparc")
-    atoms2 = read("test.sparc", format="sparc")
-    assert np.isclose(atoms.positions, atoms2.positions).all()
+    with tempfile.TemporaryDirectory() as tmpdir:
+        tmpdir = Path(tmpdir)
+        testbundle = tmpdir / "test.sparc"
+        os.makedirs(testbundle, exist_ok=True)
+        atoms = bulk("Cu") * [4, 4, 4]
+        images = [atoms]
+        write_sparc(testbundle, atoms)
+        write_sparc(testbundle, images)
+        write(testbundle, atoms, format="sparc")
+        write(testbundle, images, format="sparc")
+        images.append(atoms.copy())
+        with pytest.raises(Exception):
+            write_sparc(testbundle, images)
+
+        with pytest.raises(Exception):
+            write(testbundle, images, format="sparc")
+
+        atoms2 = read_sparc(testbundle)
+        atoms2 = read(testbundle, format="sparc")
+        assert np.isclose(atoms.positions, atoms2.positions).all()
 
 
 def test_bundle_psp():