Progress

Author: RaphaelRobidas

calcus/settings.py

@@ -310,7 +310,7 @@
 
 SESSION_COOKIE_NAME = "CALCUS_SESSION_COOKIE"
 
-PACKAGES = ["xtb"]
+PACKAGES = ["xtb", "PySCF"]
 
 # For the Cloud version
 RESOURCE_LIMITS = {

frontend/calcusliveserver.py

@@ -81,6 +81,21 @@ def setUpClass(cls):
         cls.host = socket.gethostbyname(socket.gethostname())
 
         chrome_options = Options()
+        chrome_options.add_argument(
+            "--incognito"
+        )  # Required to avoid the "leaked password" popup.
+
+        # This should work also, but doesn't
+        """
+        chrome_options.add_argument("--password-store=basic")
+        chrome_options.add_experimental_option(
+            "prefs",
+            {
+                "credentials_enable_service": False,
+                "profile.password_manager_enabled": False,
+            },
+        )
+        """
         if "CI" in os.environ:  # Github Actions
             chrome_options.add_argument("--headless")
             # from pyvirtualdisplay import Display

frontend/models.py

@@ -1484,7 +1484,7 @@ class Calculation(models.Model):
 
     input_file = models.CharField(max_length=50000, default="", blank=True, null=True)
 
-    command = models.CharField(max_length=500, default="", blank=True, null=True)
+    command = models.CharField(max_length=5000, default="", blank=True, null=True)
 
     local = models.BooleanField(default=True)
 

frontend/tasks.py

@@ -441,9 +441,11 @@ def system(
                 )
                 with open(os.path.join(tmpdir, "tmp.sh"), "a") as out:
                     if log_file:
-                        out.write(f"run.py '{command}' | tee calc.out\n")
+                        # out.write(f"run.py '{command}' | tee calc.out\n")
+                        out.write(f"{command} | tee calc.out\n")
                     else:
-                        out.write(f"run.py '{command}'\n")
+                        # out.write(f"run.py '{command}'\n")
+                        out.write(f"{command}\n")
                 sftp_put(
                     os.path.join(tmpdir, "tmp.sh"),
                     os.path.join(remote_dir, f"submit_{software}.sh"),
@@ -2514,7 +2516,7 @@ def launch_nwchem_calc(calc, files):
             )
 
         ret = system(
-            "mpirun -n {PAL} nwchem calc.inp",
+            f"mpirun -n {PAL} nwchem calc.inp",
             "calc.out",
             software="NWChem",
             calc_id=calc.id,
@@ -4530,6 +4532,13 @@ def get_Gaussian_xyz(text):
         "Single-Point Energy": nwchem_sp,
         # "Minimum Energy Path": mep,
     },
+    "PySCF": {
+        # "Geometrical Optimisation": pyscf_opt,
+        # "TS Optimisation": pyscf_ts,
+        # "Frequency Calculation": pyscf_freq,
+        # "Constrained Optimisation": pyscf_scan,
+        # "Single-Point Energy": pyscf_sp,
+    },
 }
 
 time_dict = {}

requirements.txt

@@ -23,6 +23,7 @@ periodictable
 pre-commit
 psutil==5.7.2
 psycopg2-binary
+PySCF
 git+https://github.com/RaphaelRobidas/pysisyphus@c26992423c52ba6b27b2509e3ad40dc1b3b1d95e
 python-magic
 rdkit