Merge pull request #61 from molssi-seamm/dev

Installation issue

HISTORY.rst

@@ -1,6 +1,11 @@
 =======
 History
 =======
+2025.2.7 -- Installation issue
+   * Encountered problems with the OpenMPI version of LAMMPS and with the installation
+     of OpenKIM, so fixed the CONDA environment file to correct.
+   * Changed logging at the INFO level to DEBUG to reduce the output when using geomeTRIC.
+
 2024.8.22 -- Bugfix: error in number of cores.
    * Fixed an error if options for number of cores were strings, not numbers.
 

lammps_step/data/seamm-lammps.yml

@@ -4,7 +4,6 @@ channels:
 dependencies:
   - python
     # Executables, etc.
-  - openmpi
-  - lammps * *mpi_openmpi*
-  - openkim-models
+  - lammps * *mpi_mpich*
+  - kim-api
   - mpi4py

lammps_step/heat_flux.py

@@ -1,7 +1,6 @@
 # -*- coding: utf-8 -*-
 
-"""Non-graphical part of the Heat Flux step in a LAMMPS flowchart
-"""
+"""Non-graphical part of the Heat Flux step in a LAMMPS flowchart"""
 
 import json
 

lammps_step/lammps.py

@@ -2256,7 +2256,7 @@ def read_dump(self, dumpfile):
         dumpfile : str
             The filename (or path) to the dumpfile.
         """
-        self.logger.info("Reading dump file '{}'".format(dumpfile))
+        self.logger.debug("Reading dump file '{}'".format(dumpfile))
 
         system_db = self.get_variable("_system_db")
         configuration = system_db.system.configuration
@@ -2535,7 +2535,7 @@ def get_dump(self, dumpfile):
         dumpfile : str
             The filename (or path) to the dumpfile.
         """
-        self.logger.info("Reading dump file '{}'".format(dumpfile))
+        self.logger.debug("Reading dump file '{}'".format(dumpfile))
 
         # system_db = self.get_variable("_system_db")
         # configuration = system_db.system.configuration