pre-releasing adjustments

.devcontainer.json

@@ -3,7 +3,7 @@
     "customizations": {
       "codespaces": {
         "openFiles": [
-          "TdH2.ipynb"
+          "notebooks/TdH2.ipynb"
         ]
       },
       "vscode": {

.github/workflows/tdb2mhdb.yaml

@@ -235,7 +235,7 @@ jobs:
             const commit_hash = full_commit_hash.substring(0, 8);
             
             let message = `🚀 All Done! The confirmation hash of your contribution is: [${commit_hash}](https://mhdb.mat-x.org/${commit_hash}).\n\n`;
-            message += `Your submission is now completed and all entries found in your TDB file(s) were added to MHDB-community. Please refer to \`NewData.ipynb\` for further instructions on how to access the database.\n`;
+            message += `Your submission is now completed and all entries found in your TDB file(s) were added to MHDB-community. Please refer to [\`NewData.ipynb\`](https://github.com/PhasesResearchLab/MHDB/blob/main/notebooks/NewData.ipynb) for further instructions on how to access the database.\n`;
             message += `Here\'s a summary of all files and entries processed:\n`;
             
             message += fs.readFileSync('MHDB.log', 'utf8');

.gitignore

@@ -1,4 +1,5 @@
 /local/
+/mhdb/aux/
 *.pyc
 **/__pycache__
 runner*

mhdb/core/mongo.py

@@ -1,9 +1,15 @@
-from mhdb.core import parseTDB
+from mhdb.core import parsing
 from pycalphad import Database, calculate
 from pymatgen.core import Composition
 import datetime, re
 from pprint import pprint
 
+def queryTDB(collection, elements):
+    regex_pattern = '^(' + '|'.join(elements) + ')(-(' + '|'.join(elements) + '))*$'
+    data_collection = collection.find({'material.system': {'$regex': regex_pattern, '$options': 'i'}}, {'tdb': 1, '_id': 0})
+    data_collection = [entry['tdb'] for entry in list(data_collection)]
+    return data_collection
+
 def updateEntry(entry:dict, client_string:str, db:str, col:str):
     import dns.resolver
     dns.resolver.default_resolver=dns.resolver.Resolver(configure=False)
@@ -55,7 +61,7 @@ def TDBEntryGenerator(data:dict, client_string:str, db:str, col:str):
         'phaseModel': phaseModel
     }
 
-    dbf = Database(parseTDB.one2tdb(data))
+    dbf = Database(parsing.one2tdb(data))
 
     try:
         SER = round(calculate(dbf, elements + ['VA'], parentDatabaseID.split(':')[0], P=101325, T=298.15).GM.values[0][0][0][0], 4)
@@ -151,7 +157,7 @@ def DFTEntryGenerator(data:dict, client_string:str, db:str, col:str):
     }
 
     pprint(tdb)
-    dbf = Database(parseTDB.one2tdb(tdb))
+    dbf = Database(parsing.one2tdb(tdb))
 
     try:
         SER = round(calculate(dbf, elements + ['VA'], phase_name, P=101325, T=298.15).GM.values[0][0][0][0], 4)

mhdb/core/parseTDB.py → mhdb/core/parsing.py

@@ -2,6 +2,11 @@
 from pprint import pprint
 import re, json, os, datetime
 
+def many2tdb(elements, data_collection):
+    data = many2one(elements, data_collection)
+    data = one2tdb(data)
+    return data
+
 def tdb2one(file_path:str):
     fd = open(file_path if '.tdb' in file_path.lower() else file_path + '.tdb', 'r')