Merge branch 'master' into asr_1d

Author: mesonepigreco

.github/workflows/build.yml

@@ -0,0 +1,37 @@
+name: Build and Test
+
+on: [push, pull_request]
+
+jobs:
+  build:
+    runs-on: ubuntu-latest
+
+    steps:
+    - uses: actions/checkout@v3
+
+    - name: Setup Python
+      uses: actions/setup-python@v4
+      with:
+        python-version: 3.12
+
+    - name: Install system dependencies
+      run: |
+        sudo apt-get update
+        sudo apt-get install -y libblas-dev liblapack-dev gfortran pkg-config
+
+    - name: Install Python dependencies
+      run: |
+        pip install meson ninja meson-python numpy scipy ase pytest
+
+    - name: Setup build directory
+      run: meson setup builddir
+
+    - name: Compile
+      run: meson compile -C builddir
+
+
+#    - name: Install package
+#      run: meson install -C builddir
+
+#    - name: Run tests
+#      run: meson test -C builddir

.github/workflows/python-testsuite.yml

@@ -51,12 +51,13 @@ jobs:
       run: |
         sudo apt-get update
         sudo apt-get install git gfortran libblas-dev liblapack-dev
-        git clone https://github.com/mesonepigreco/CellConstructor.git
+        git clone https://github.com/SSCHAcode/CellConstructor.git
+        pip install meson meson-python ninja
         cd CellConstructor
-        python setup.py install --user
+        pip install --no-build-isolation .
         cd ..
 
-        python setup.py install --user
+        pip install --no-build-isolation .
 
         # Install julia requirements
         python -c 'import julia; julia.install()'

Examples/ClusterConnectionExample/submit_locally.py

@@ -0,0 +1,77 @@
+# -*- coding: utf-8 -*-
+from __future__ import print_function
+"""
+This example uses the marconi cluster
+to submit a force and energy calculation of a subset of 10 configurations
+from the simple ensemble
+"""
+
+import ase
+
+import cellconstructor as CC
+import cellconstructor.Phonons
+
+from cellconstructor.calculators import Espresso
+
+import sscha
+import sscha.Ensemble
+import sscha.Cluster
+
+# Load the dynamical matrix
+dyn = CC.Phonons.Phonons("dyn")
+ens = sscha.Ensemble.Ensemble(dyn, 0)
+
+# Generate a random ensemble
+ens.generate(10)
+
+# Prepare the espresso calculator
+# NOTE: these files should be located in the cluster $HOME/espresso/pseudo directory
+pseudo = {"H": "H.upf",
+            "O": "O.upf"}
+
+input_data = {
+        "control" : {
+            "disk_io" : "none",
+              "tprnfor" : True,
+              "tstress" : True,
+            },
+        "system" : {
+            "ecutwfc" : 45,
+            "input_dft" : "pbe",
+              "ecutrho" : 45*8,
+              "occupations" : "fixed"},
+        "electrons" : {
+              "conv_thr" : 1e-8
+              }
+        }
+KPTS = (3,3,2) # K points
+
+calc = Espresso(input_data = input_data, pseudopotentials = pseudo, kpts = KPTS)
+
+# Prepare the cluster
+# marconi (setted from .ssh_config) => pippo@login.marconi.cineca.it
+# No pwd, login with private key
+cluster = sscha.LocalCluster.LocalCluster("localhost", 
+                                binary="pw.x -npool NPOOL -i PREFIX.pwi > PREFIX.pwo")
+
+# Setup the working directory
+cluster.workdir = "$SCRATCH/sscha_prova"
+cluster.n_nodes = 1
+cluster.n_cpu = 32
+cluster.account_name = "IscrC_TDSTO"
+cluster.n_pool = 4
+cluster.partition_name = "g100_usr_prod"
+cluster.load_modules = """
+module load profile/chem-phys
+module load autoload qe
+
+export OMP_NUM_THREADS=1
+"""
+
+cluster.setup_workdir()
+
+print("Sending the ensemble for the calculation.")
+cluster.compute_ensemble(ens, calc)
+
+ens.save_bin(".")
+print("Ensemble saved.")