Merge pull request #13 from smoors/reaxff_fix

fix reaxff software name
vub-hpc · Nov 24, 2023 · 81bf9fb · 81bf9fb
2 parents c34efbf + 6e17045
commit 81bf9fb
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diff --git a/lib/vsc/eb_hooks/hooks_hydra.py b/lib/vsc/eb_hooks/hooks_hydra.py
@@ -42,8 +42,7 @@
     'MATLAB': 'brusselall',  # site license
     'Q-Chem': 'bqchem',
     'QuantumATK': 'bquantumatk',
-    'ReaxFF-param': 'breaxff',
-    'ReaxFF-sim': 'breaxff',
+    'ReaxFF': 'breaxff',
     'Stata': 'brusselall',  # site license
     'VASP': 'bvasp',
 }

diff --git a/setup.py b/setup.py
@@ -22,7 +22,7 @@
 
 
 PACKAGE = {
-    'version': '1.1.4',
+    'version': '1.1.5',
     'author': [ad, sm, wp],
     'maintainer': [ad, sm, wp],
     'setup_requires': [