Merge pull request #140 from NLESC-JCER/fix_master_23

Fix master 23

.github/workflows/build.yml

@@ -10,7 +10,7 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        version: [3.7, 3.8]
+        version: [3.8]
 
     steps:
     - name: Cancel Previous Runs
@@ -26,7 +26,10 @@ jobs:
         conda-channels: anaconda
     - run: conda --version
     - run: which python
+    # - run: conda install -c conda-forge openmpi
     - run: conda install mpi4py h5py pytorch torchvision cpuonly -c pytorch -c conda-forge
+    # - run: pip install horovod==0.27.0
+    - run: conda install -c conda-forge libstdcxx-ng=12 
 
     - name: Install the package
       run: pip install .[test,hpc]

qmctorch/utils/hdf5_utils.py

@@ -8,15 +8,15 @@
 
 
 def print_insert_error(obj, obj_name):
+    print(obj_name, obj)
     log.critical('Issue inserting data {0} of type {type}',
                  obj_name, type=str(type(obj)))
 
 
 def print_insert_type_error(obj, obj_name):
     log.critical('Issue inserting type of data {0}} ({type}})' %
                  obj_name, type=str(type(obj)))
-
-
+
 def print_load_error(grp):
     log.critical('Issue loading {grp}', grp=grp)
 
@@ -209,6 +209,7 @@ def insert_group(obj, parent_grp, obj_name):
         except Exception as inst:
             print(type(inst))
             print(inst)
+
             print_insert_error(obj, obj_name)
 
     # if something went wrong anyway
@@ -247,7 +248,8 @@ def insert_data(obj, parent_grp, obj_name):
     try:
         insert_fn(obj, parent_grp, obj_name)
         # insert_type(obj, parent_grp, obj_name)
-    except:
+    except Exception as expt_message:
+        print("YYY", expt_message)
         print_insert_error(obj, obj_name)
 
 
@@ -288,10 +290,9 @@ def insert_list(obj, parent_grp, obj_name):
         parent_grp {hdf5 group} -- group where to dump
         obj_name {str} -- name of the object
     """
-    np.warnings.filterwarnings(
-        'ignore', category=np.VisibleDeprecationWarning)
+
     try:
-        parent_grp.create_dataset(obj_name, data=obj)
+        parent_grp.create_dataset(obj_name, data=np.array(obj))
     except:
         for il, l in enumerate(obj):
             try:

setup.py

@@ -42,12 +42,11 @@
     test_suite='tests',
     install_requires=['matplotlib', 'numpy', 'argparse',
                       'scipy', 'tqdm', 'torch',
-                      # 'plams@git+https://github.com/SCM-NV/PLAMS@master',
                       'plams',
                       'pyscf', 'mendeleev', 'twiggy', 'mpi4py'],
 
     extras_require={
-        'hpc': ['horovod'],
+        'hpc': ['horovod==0.27.0'],
         'doc': ['recommonmark', 'sphinx', 'sphinx_rtd_theme'],
         'test': ['pytest', 'pytest-runner',
                  'coverage', 'coveralls', 'pycodestyle'],

tests/wavefunction/jastrows/elec_elec_nuc/test_hess.py

@@ -1,7 +1,6 @@
 import torch
 from torch import nn
 from torch.autograd import grad
-from torch.autograd.grad_mode import F
 from torch.autograd.variable import Variable