Add Alexandria structures and query script

modl-uclouvain · Feb 7, 2024 · 7eb033b · 7eb033b
1 parent 66605fb
commit 7eb033b
Show file tree

Hide file tree

Showing 2 changed files with 2 additions and 0 deletions.
diff --git a/experiments/7_scraping_other_databases/query.sh b/experiments/7_scraping_other_databases/query.sh
@@ -0,0 +1 @@
+optimade-get --max-results-per-provider -1 --filter '_alexandria_band_gap >= 0.3 AND _alexandria_hull_distance <= 0.025' https://alexandria.icams.rub.de/pbesol >> alexandria_pbesol_structures.json
diff --git a/experiments/7_scraping_other_databases/requirements.txt b/experiments/7_scraping_other_databases/requirements.txt
@@ -0,0 +1 @@
+optimade[http-client]~=1.0
Original file line number	Diff line number	Diff line change
		@@ -0,0 +1 @@
		optimade-get --max-results-per-provider -1 --filter '_alexandria_band_gap >= 0.3 AND _alexandria_hull_distance <= 0.025' https://alexandria.icams.rub.de/pbesol >> alexandria_pbesol_structures.json