Moved tests in a seperate folder

.github/workflows/test-backend.yaml

@@ -20,8 +20,7 @@ jobs:
       run: |
         python -m pip install --upgrade pip
         pip install mysql-connector mysql
-        if [ -f requirements.txt ]; then pip install -r requirements.txt; fi
     - name: Fetch Latest Curie-CLI
       run: docker pull navanchauhan/curie-cli:latest
-    - name: Run Database-Filler script
+    - name: Run Backend Test
-      run: cd app && python backend_test.py
+      run: cd tests && python backednTest.py

.github/workflows/test-database.yaml

@@ -20,12 +20,10 @@ jobs:
       run: |
         python -m pip install --upgrade pip
         pip install flake8 mysql-connector mysql
-        if [ -f requirements.txt ]; then pip install -r requirements.txt; fi
     - name: Lint script with flake8
       run: |
-        # stop the build if there are Python syntax errors or undefined names
+        flake8 ./tests/dbTestFiller.py --count --select=E9,F63,F7,F82 --show-source --statistics
-        flake8 ./app/dbTestFiller.py --count --select=E9,F63,F7,F82 --show-source --statistics
         # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide
-        flake8 ./app/dbTestFiller.py --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics
+        flake8 ./tests/dbTestFiller.py --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics
     - name: Run Database-Filler script
-      run: cd app && python dbTestFiller.py
+      run: cd tests && python dbTestFiller.py

tests/backendTest.py

@@ -0,0 +1,100 @@
+import mysql.connector as con
+
+mycon = con.connect(host="navanspi.duckdns.org",user="curieweb",password="curie-web-russian-54",port=3306,database="curie")
+mycursor = mycon.cursor()
+
+# If we are running the CI on an actual server, try using the 6LU7 Mpro and Geraniin Job ID because Eucalyptol fails
+sql_select_Query = 'select * from curieweb where id="l9xo2isr98oepcia" LIMIT 1'
+mycursor.execute(sql_select_Query)
+
+records = mycursor.fetchall()
+
+def email(zi):
+    import smtplib 
+    from email.mime.multipart import MIMEMultipart 
+    from email.mime.text import MIMEText 
+    from email.mime.base import MIMEBase 
+    from email import encoders 
+    
+    fromaddr = "navanchauhan@gmail.com"
+    toaddr = toEmail
+    
+    msg = MIMEMultipart()  
+    msg['From'] = fromaddr 
+    msg['To'] = toaddr   
+    msg['Subject'] = "Curie Web Results for Job ID " + str(jobID)
+    body = "Attached Zip contains the docked files, PLIP report and PyMOL Visualisations. If the ZIP file does not contain these files, please report this issue by replying to this email. Job was submitted on {} with the description {}".format(date, description)
+    
+    msg.attach(MIMEText(body, 'plain')) 
+    filename = "Curie_Web_Results_Job_ID_" + str(jobID) + ".zip"
+    attachment = open((str(zi) + ".zip"), "rb") 
+    p = MIMEBase('application', 'octet-stream') 
+    p.set_payload((attachment).read()) 
+    encoders.encode_base64(p) 
+    p.add_header('Content-Disposition', "attachment; filename= %s" % filename) 
+    msg.attach(p) 
+    
+    s = smtplib.SMTP('smtp.gmail.com', 587) 
+    s.starttls() 
+    s.login(fromaddr, 'ircd mday avbc tice') 
+    
+    text = msg.as_string() 
+    
+    s.sendmail(fromaddr, toaddr, text) 
+    s.quit() 
+
+receptor_name = "protein.pdbqt"
+ligand_name = "ligand.pdbqt"
+description = "GitHub Action Test"
+
+#print(records[0])
+r = records[0]
+jobID = r[0]
+toEmail = r[1]
+targetB = r[2]
+if r[3] != None:
+    receptor_name = str(r[3])
+if r[6] != None:
+    ligand_name = str(r[6])
+ligandB = r[4]
+configB = r[7]
+date = r[8]
+if r[9] != None:
+    description = r[9]
+
+import os
+cd = os.getcwd()
+f = os.path.join(cd,"static/uploads")
+#t = os.path.join(f,"receptor",target)
+#r = os.path.join(f,"ligands",ligand)
+#c = os.path.join(f,"configs",config)
+print(f)
+import tempfile
+from shutil import copy
+from shutil import make_archive
+
+with tempfile.TemporaryDirectory() as directory:
+    print('The created temporary directory is %s' % directory)
+    os.chdir(directory)
+#    copy(t,os.getcwd())
+#    copy(r,os.getcwd())
+#    copy(c, os.getcwd())
+    file = open(receptor_name,"wb")
+    file.write(targetB)
+    file.close()
+    file = open(ligand_name,"wb")
+    file.write(ligandB)
+    file.close()
+    file = open("config.txt","wb")
+    file.write(configB)
+    file.close()
+    os.system("docker run --rm -v ${PWD}:/results -w /results -u $(id -u ${USER}):$(id -g ${USER}) navanchauhan/curie-cli -r %s -l %s  -c config.txt -dpi" % (receptor_name,ligand_name))
+    #copy("report.pdf",f)
+    z = "Curie_Web_Result_"+str(jobID)
+    zi = os.path.join(f,z)
+    make_archive(zi, 'zip', directory)
+    #copy(("Curie_Web_Result_"+str(jobID)),f)
+    email(zi)
+    #print((str(zi) + ".zip"))
+    mycursor.execute('UPDATE curieweb set done=1 where id="%s"' % (jobID))
+    mycon.commit()    

tests/dbTestFiller.py

@@ -0,0 +1,69 @@
+import mysql.connector as con
+
+debug = False
+host = "navanspi.duckdns.org"
+done = 1
+
+if debug != False:
+    host = "192.168.1.6"
+    done = 0
+
+mycon = con.connect(host=host,user="curieweb",password="curie-web-russian-54",port=3306,database="curie")
+mycursor = mycon.cursor()
+
+try:
+    mycursor.execute("create table curieweb (    id varchar(16) primary key, email nvarchar(255) NOT NULL,   protein LONGBLOB NOT NULL, protein_name VARCHAR(255),  ligand_pdbqt LONGBLOB,   ligand_smile VARCHAR(255),   ligand_name VARCHAR(255),   config LONGBLOB NOT NULL, date DATE, description VARCHAR(255),   done TINYINT DEFAULT 0)")
+except con.ProgrammingError:
+    print("Table Already Exists!")
+
+#try:
+#    mycursor.execute("insert into curieweb values (1,'navanchauhan@gmail.com','lu.pdbqt','test.pdbqt','owo.txt',CURDATE(),'CURIE WEB TASK',0)")
+#except con.IntegrityError:
+#    print("Duplicate Entry For Primary Key!")
+
+from random import choice, shuffle
+from string import digits, ascii_lowercase
+
+def gen_word(N, min_N_dig, min_N_low):
+    choose_from = [digits]*min_N_dig + [ascii_lowercase]*min_N_low
+    choose_from.extend([digits + ascii_lowercase] * (N-min_N_low-min_N_dig))
+    chars = [choice(bet) for bet in choose_from]
+    shuffle(chars)
+    return ''.join(chars)
+
+def convertToBinaryData(filename):
+    with open(filename, 'rb') as file:
+        binaryData = file.read()
+    return binaryData
+
+from os.path import basename
+
+ligand = convertToBinaryData("./files/Eucalyptol.pdbqt")
+receptor = convertToBinaryData("./files/6LU7.pdbqt")
+config = convertToBinaryData("./files/6LU7.txt")
+ligandName = "Eucalyptol"
+receptorName = "6LU7"
+
+sqlQuery = "insert into curieweb (id, email, protein, protein_name, ligand_pdbqt, ligand_name,date, config,done) values (%s,%s,%s,%s,%s,%s,CURDATE(),%s,%s) "
+
+jobID = gen_word(16, 1, 1)
+print("Succesfuly submitted Job ID:",jobID)
+
+insert_tuple = (jobID,"navanchauhan@gmail.com",receptor,receptorName,ligand,ligandName,config,done)
+
+try:
+    mycursor.execute(sqlQuery,insert_tuple)
+except con.IntegrityError:
+    print("Oops, Collision occured. Generating new Job ID and trying again.")
+    jobID = gen_word(16, 1, 1)
+    insert_tuple = (jobID,"navanchauhan@gmail.com",receptor,receptorName,ligand,ligandName,config,done)
+    mycursor.execute(sqlQuery,insert_tuple)
+
+print("Removing Test Query")
+
+q = 'delete from curieweb where id="%s"' % (jobID)
+mycursor.execute(q)
+
+mycon.commit()
+
+print("Database working perfectly")

tests/files/6LU7.txt

@@ -0,0 +1,7 @@
+receptor=./targets/6LU7.pdbqt 
+center_x=-9.7 
+center_y=11.4 
+center_z=68.9 
+size_x=19.3 
+size_y=29.9
+size_z=21.3

tests/files/Eucalyptol.pdbqt

@@ -0,0 +1,22 @@
+REMARK  Name = 
+REMARK  3 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_1  and  C_2
+REMARK    2  A    between atoms: C_2  and  C_11
+REMARK    3  A    between atoms: C_6  and  C_10
+REMARK                            x       y       z     vdW  Elec       q    Type
+REMARK                         _______ _______ _______ _____ _____    ______ ____
+ROOT
+ATOM      1  C   UNL     1       0.937  -0.135  -0.034  0.00  0.00    +0.000 C 
+ATOM      2  C   UNL     1       2.469  -0.028   0.003  0.00  0.00    +0.000 C 
+ATOM      3  C   UNL     1       2.954   1.145   0.903  0.00  0.00    +0.000 C 
+ATOM      4  C   UNL     1       2.482   0.909   2.351  0.00  0.00    +0.000 C 
+ATOM      5  C   UNL     1       2.921  -0.490   2.797  0.00  0.00    +0.000 C 
+ATOM      6  C   UNL     1       3.781  -1.141   1.697  0.00  0.00    +0.000 C 
+ATOM      7  O   UNL     1       2.972  -1.282   0.511  0.00  0.00    +0.000 OA
+ATOM      8  C   UNL     1       4.986  -0.243   1.358  0.00  0.00    +0.000 C 
+ATOM      9  C   UNL     1       4.494   1.151   0.952  0.00  0.00    +0.000 C 
+ATOM     10  C   UNL     1       4.237  -2.536   2.112  0.00  0.00    +0.000 C 
+ATOM     11  C   UNL     1       2.966   0.109  -1.444  0.00  0.00    +0.000 C 
+ENDROOT
+TORSDOF 0