Merge pull request #77 from libAtoms/elastic_constants

ENH: Analytic Hessian, non-affine forces and elastic constants
libAtoms · Jul 29, 2021 · f54d2ce · f54d2ce
2 parents 23be0e4 + e0b2ba5
commit f54d2ce
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diff --git a/.gitattributes b/.gitattributes
@@ -1,2 +1,5 @@
 matscipy/_version.py export-subst
-*.fs -linguist-detectable
+*.fs -linguist-detectable
+.gitattributes text eol=lf
+*.py text eol=lf
+*.sh text eol=lf
diff --git a/.github/workflows/main.yml → .github/workflows/publish.yml b/.github/workflows/main.yml → .github/workflows/publish.yml
@@ -1,4 +1,4 @@
-name: CI
+name: Test compilation and publish documentation
 
 on:
   push:
@@ -21,15 +21,15 @@ jobs:
         sudo apt-get install -y python3-dev python3-pip libxml2-dev libxslt-dev zlib1g-dev
         sudo pip3 install -r requirements.txt
 
-    - name: build_c
+    - name: build
       run: |
         python3 setup.py build
         sudo python3 setup.py install
         
-    - name: test
+    - name: pytest
       run: |
         cd tests
-        pytest -v
+        pytest -s --verbose
 
     - name: package_dist
       run: |

diff --git a/.github/workflows/run_tests.yml b/.github/workflows/run_tests.yml
@@ -0,0 +1,32 @@
+name: Run tests
+
+on:
+  push:
+    branches:
+      - '*'
+    tags:
+      - '*'
+
+jobs:
+  tests:
+
+    runs-on: ubuntu-latest
+
+    steps:
+    - uses: actions/checkout@v1
+
+    - name: install_python
+      run: |
+        sudo apt-get update -qy
+        sudo apt-get install -y python3-dev python3-pip libxml2-dev libxslt-dev zlib1g-dev
+        sudo pip3 install -r requirements.txt
+
+    - name: build_c
+      run: |
+        python3 setup.py build
+        sudo python3 setup.py install
+
+    - name: pytest
+      run: |
+        cd tests
+        pytest -s --verbose
diff --git a/.travis.before_install.bash b/.travis.before_install.bash
diff --git a/.travis.before_script.bash b/.travis.before_script.bash
diff --git a/.travis.yml b/.travis.yml
diff --git a/ChangeLog.md b/ChangeLog.md
@@ -1,18 +1,16 @@
 Change log
 ==========
 
-v0.8.0 (not yet released)
+v0.7.0 (not yet released)
 -------------------------
 
-- Calculator for bond-order potentials and Stillinger-Weber
-- Hessian calculation for bond-order potentials and Stillinger-Weber
-- Specific bond-order parameterization for Kumagai and Tersoff3
-
-v0.7.0 (17Nov20)
-----------------
-
+- Calculator for Manybody potentials e.g. Stillinger-Weber and Bond-order
+- Specific parametrizations for Tersoff-Brenner potentials, Stillinger-Weber and Kumagai 
+- Analytic computation of Hessian matrix for manybody potentials
+- Analytic computation of zero-temperature elastic constants for pair potential and manybody potentials
 - CLI for electrochemistry functions
 - Proper molecular id numbering in electrochemistry
+- Generation of dislocations
 
 v0.6.0 (10Sep20)
 ----------------