Add Alexandria DB.

usnistgov · Oct 18, 2024 · f651eb4 · f651eb4
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Showing 4 changed files with 52 additions and 4 deletions.
diff --git a/docs/databases.md b/docs/databases.md
@@ -25,8 +25,8 @@
 | `mp_3d_2020`      | 127k                  | CFID descriptors for materials project                                                                                                |
 | `mp_3d`           | 84k                   | CFID descriptors for 84k materials project                                                                                            |
 | `megnet2`         | 133k                  | 133k materials and their formation energy in MP                                                                                       |
-| `m3gnet_mpf`        | 168k                  | 168k structures and their energy, forces and stresses in MP                                                                                       |
-| `m3gnet_mpf_1.5mil`        | 1.5 million                  | 1.5 million structures  and their energy, forces and stresses in MP                                                                                       |
+| `m3gnet_mpf`      | 168k                | 168k structures and their energy, forces and stresses in MP                                                                                       |
+| `m3gnet_mpf_1.5mil` | 1.5 million          | 1.5 million structures  and their energy, forces and stresses in MP                                                                                       |
 | `twod_matpd`      | 6351                  | Formation energy and bandgaps of 2D materials properties in 2DMatPedia database                                                       |
 | `c2db`            | 3514                  | Various properties in C2DB database                                                                                                   |
 | `polymer_genome`  | 1073                  | Electronic bandgap and diecltric constants of crystall ine polymer in polymer genome database                                         |
@@ -36,6 +36,12 @@
 | `oqmd_3d_no_cfid` | 817636                | Formation energies and bandgaps of 3D materials from OQMD database                                                                    |
 | `oqmd_3d`         | 460k                  | CFID descriptors for 460k materials in OQMD                                                                                           |
 | `omdb`            | 12500                 | Bandgaps for organic polymers in OMDB database                                                                                        |
+| `alex_pbe_hull`   | 116k                 | Alexandria DB convex hull stable materials with PBE functional                                                                                    |
+| `alex_pbe_3d_all` | 5 million            | Alexandria DB all 3D materials with PBE                                                                                   |
+| `alex_pbe_2d_all` | 200k                 | Alexandria DB all 2D materials with PBE                                                                                       |
+| `alex_pbe_1d_all` | 100k                 | Alexandria DB all 1D materials with PBE                                                                                       |
+| `alex_scan_3d_all` | 500k                 | Alexandria DB all 3D materials with SCAN                                                                                     |
+| `alex_pbesol_3d_all` | 500k                 | Alexandria DB all 3D materials with PBEsol                                                                                    |
 | `hopv`            | 4855                  | Various properties of molecules in HOPV15 dataset                                                                                     |
 | `pdbbind`         | 11189                 | Bio-molecular complexes database from PDBBind v2015                                                                                   |
 | `pdbbind_core`    | 195                   | Bio-molecular complexes database from PDBBind core                                                                                    |

diff --git a/jarvis/__init__.py b/jarvis/__init__.py
@@ -1,6 +1,6 @@
 """Version number."""
 
-__version__ = "2024.9.30"
+__version__ = "2024.10.10"
 
 import os
 

diff --git a/jarvis/db/figshare.py b/jarvis/db/figshare.py
@@ -457,6 +457,48 @@ def get_db_info():
             "Obtaining CCCBDB dataset 1333...",
             "https://cccbdb.nist.gov/",
         ],
+        # https://doi.org/10.6084/m9.figshare.27174897
+        "alex_pbe_hull": [
+            "https://figshare.com/ndownloader/files/49622718",
+            "alexandria_convex_hull_pbe_2023.12.29_jarvis_tools.json",
+            "Obtaining Alexandria_DB PBE on hull 116k...",
+            "https://alexandria.icams.rub.de/",
+        ],
+        # https://doi.org/10.6084/m9.figshare.27174897
+        "alex_pbe_3d_all": [
+            "https://figshare.com/ndownloader/files/49622946",
+            "alexandria_pbe_3d_2024.10.1_jarvis_tools.json",
+            "Obtaining Alexandria_DB PBE 3D all 5 million, large file...",
+            "https://alexandria.icams.rub.de/",
+        ],
+        # https://doi.org/10.6084/m9.figshare.27174897
+        "alex_pbe_2d_all": [
+            "https://figshare.com/ndownloader/files/49622988",
+            "alexandria_pbe_2d_2024.10.1_jarvis_tools.json",
+            "Obtaining Alexandria_DB PBE 2D all 200k...",
+            "https://alexandria.icams.rub.de/",
+        ],
+        # https://doi.org/10.6084/m9.figshare.27174897
+        "alex_pbe_1d_all": [
+            "https://figshare.com/ndownloader/files/49622991",
+            "alexandria_pbe_1d_2024.10.1_jarvis_tools.json",
+            "Obtaining Alexandria_DB PBE 1D all 100k...",
+            "https://alexandria.icams.rub.de/",
+        ],
+        # https://doi.org/10.6084/m9.figshare.27174897
+        "alex_scan_3d_all": [
+            "https://figshare.com/ndownloader/files/49623090",
+            "alexandria_scan_3d_2024.10.1_jarvis_tools.json",
+            "Obtaining Alexandria_DB SCAN 3D all 500k...",
+            "https://alexandria.icams.rub.de/",
+        ],
+        # https://doi.org/10.6084/m9.figshare.27174897
+        "alex_pbesol_3d_all": [
+            "https://figshare.com/ndownloader/files/49623096",
+            "alexandria_ps_3d_2024.10.1_jarvis_tools.json",
+            "Obtaining Alexandria_DB PBEsol 3D all 500k...",
+            "https://alexandria.icams.rub.de/",
+        ],
         # https://doi.org/10.6084/m9.figshare.13154159
         "raw_files": [
             "https://ndownloader.figshare.com/files/25295732",

diff --git a/setup.py b/setup.py
@@ -12,7 +12,7 @@
 
 setup(
     name="jarvis-tools",
-    version="2024.9.30",
+    version="2024.10.10",
     long_description=long_d,
     install_requires=[
         "numpy>=1.20.1",