Merge pull request #55 from molssi-seamm/dev

Fixed Docker build.

HISTORY.rst

@@ -1,6 +1,8 @@
 =======
 History
 =======
+2024.6.28.1 -- Internal release to fix issue making Docker image.
+
 2024.6.28 -- Added energy and forces to properties
    * Added ability to get the energy and forces from single point calculations to supprt
      e.g. energy scans.
@@ -9,7 +11,7 @@ History
    * Improved analsys based on the output file.
 
 2024.3.22 -- Corrected issue with e.g. heat flux calculations
-   * Corrected an issue running LAMMPS via Python, intorduced in the new scheme for
+   * Corrected an issue running LAMMPS via Python, introduced in the new scheme for
      executing. It ignored parallelism.
 
 2024.3.21 -- Switched to new installation scheme

devtools/docker/Dockerfile

@@ -1,6 +1,6 @@
 FROM molssi/mamba141
 
-COPY ./environment.yml /root/environment.yml
+COPY ./lammps_step/data/seamm-lammps.yml /root/environment.yml
 
 RUN mamba env update -f /root/environment.yml
 

lammps_step/npt.py

@@ -146,6 +146,10 @@ def get_input(self, extras=None):
 
         self.description = []
 
+        _, configuration = self.get_system_configuration()
+        if configuration.periodicity == 0:
+            raise RuntimeError("Cannot run NPT dynamics on non-periodic system!")
+
         P = self.parameters.current_values_to_dict(
             context=seamm.flowchart_variables._data
         )