Repository: hackingmaterials/atomate (language: python)

Issue:
[WIP] Port Lattice Dynamics workflow into main
## Summary

The workflow of lattice dynamics (using HiPhive for Force Constants fitting) and all post-analysis to get thermal properties (thermal expansion coefficient, lattice thermal conductivity, vibrational free energy, etc)
The frame of this workflow is pretty well-established and can be used for production runs compatible with an older version of MP package toolkits (pymatgen, spglib, fireworks, custodian)

## TODO (if any)

* Update to the latest MP environment (compatible with pmg etc)
* Enable automatic post-analysis if ShengBTE fails to compute the thermal conductivity
* Enable automatic NAC+LRC correction for ionic crystals
* Provide notebook tutorial for WF submission



Discussion / hints:

Fix patch:
diff --git a/.circleci/config.yml b/.circleci/config.yml
index b07fa52af..8cbdba9d8 100644
--- a/.circleci/config.yml
+++ b/.circleci/config.yml
@@ -8,7 +8,7 @@ jobs:
     steps:
       - checkout
       - restore_cache:
-          key: deps-{{ checksum "requirements-ci.txt" }}-{{ checksum "setup.py" }}
+          key: deps-{{ checksum "setup.py" }}
       - run:
           name: Install dependencies
           command: |
@@ -16,8 +16,7 @@ jobs:
             conda create --name test_env python=3.8
             source activate test_env
             conda install -c conda-forge openbabel gcc_linux-64
-            pip install -r requirements-ci.txt
-            pip install .
+            pip install .[complete]
           no_output_timeout: 1h
       - run:
           name: pytest


Test patch:
diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
index 907004d2d..ce22bba3f 100644
--- a/.github/workflows/test.yml
+++ b/.github/workflows/test.yml
@@ -26,7 +26,6 @@ jobs:
           cache: pip
           cache-dependency-path: |
             setup.py
-            requirements-ci.txt
           python-version: 3.8
 
       - name: Install OpenBabel
diff --git a/atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_Al/inputs/INCAR b/atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_Al/inputs/INCAR
index f0b5f5321..31842c870 100644
--- a/atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_Al/inputs/INCAR
+++ b/atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_Al/inputs/INCAR
@@ -12,7 +12,7 @@ KSPACING = 0.22
 LAECHG = True
 LASPH = True
 LCHARG = True
-LELF = True
+LELF = False
 LMIXTAU = True
 LORBIT = 11
 LREAL = Auto
diff --git a/atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_LiF/inputs/INCAR b/atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_LiF/inputs/INCAR
index 8724bcafa..0dca3a0ce 100644
--- a/atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_LiF/inputs/INCAR
+++ b/atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_LiF/inputs/INCAR
@@ -12,7 +12,7 @@ KSPACING = 0.22
 LAECHG = True
 LASPH = True
 LCHARG = True
-LELF = True
+LELF = False
 LMIXTAU = True
 LORBIT = 11
 LREAL = Auto
diff --git a/atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_LiF_vdw/inputs/INCAR b/atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_LiF_vdw/inputs/INCAR
index 8724bcafa..0dca3a0ce 100644
--- a/atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_LiF_vdw/inputs/INCAR
+++ b/atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_LiF_vdw/inputs/INCAR
@@ -12,7 +12,7 @@ KSPACING = 0.22
 LAECHG = True
 LASPH = True
 LCHARG = True
-LELF = True
+LELF = False
 LMIXTAU = True
 LORBIT = 11
 LREAL = Auto
diff --git a/atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_LiH/inputs/INCAR b/atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_LiH/inputs/INCAR
index c12f95252..938fa06ae 100644
--- a/atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_LiH/inputs/INCAR
+++ b/atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_LiH/inputs/INCAR
@@ -12,7 +12,7 @@ KSPACING = 0.22
 LAECHG = True
 LASPH = True
 LCHARG = True
-LELF = True
+LELF = False
 LMIXTAU = True
 LORBIT = 11
 LREAL = Auto
diff --git a/atomate/vasp/test_files/SCAN_structure_optimization_Al/inputs/INCAR b/atomate/vasp/test_files/SCAN_structure_optimization_Al/inputs/INCAR
index eb5ceef25..a6231ca61 100644
--- a/atomate/vasp/test_files/SCAN_structure_optimization_Al/inputs/INCAR
+++ b/atomate/vasp/test_files/SCAN_structure_optimization_Al/inputs/INCAR
@@ -12,7 +12,7 @@ KSPACING = 0.22
 LAECHG = True
 LASPH = True
 LCHARG = True
-LELF = True
+LELF = False
 LMIXTAU = True
 LORBIT = 11
 LREAL = Auto
diff --git a/atomate/vasp/test_files/SCAN_structure_optimization_LiF/inputs/INCAR b/atomate/vasp/test_files/SCAN_structure_optimization_LiF/inputs/INCAR
index a0798ccb1..93c67cb40 100644
--- a/atomate/vasp/test_files/SCAN_structure_optimization_LiF/inputs/INCAR
+++ b/atomate/vasp/test_files/SCAN_structure_optimization_LiF/inputs/INCAR
@@ -12,7 +12,7 @@ KSPACING = 0.44
 LAECHG = True
 LASPH = True
 LCHARG = True
-LELF = True
+LELF = False
 LMIXTAU = True
 LORBIT = 11
 LREAL = Auto
diff --git a/atomate/vasp/test_files/SCAN_structure_optimization_LiF_vdw/inputs/INCAR b/atomate/vasp/test_files/SCAN_structure_optimization_LiF_vdw/inputs/INCAR
index 458e8e7d4..9c6e578fb 100644
--- a/atomate/vasp/test_files/SCAN_structure_optimization_LiF_vdw/inputs/INCAR
+++ b/atomate/vasp/test_files/SCAN_structure_optimization_LiF_vdw/inputs/INCAR
@@ -12,7 +12,7 @@ KSPACING = 0.44
 LAECHG = True
 LASPH = True
 LCHARG = True
-LELF = True
+LELF = False
 LMIXTAU = True
 LORBIT = 11
 LREAL = Auto
diff --git a/atomate/vasp/test_files/SCAN_structure_optimization_LiH/inputs/INCAR b/atomate/vasp/test_files/SCAN_structure_optimization_LiH/inputs/INCAR
index 09829e706..4b8138ad9 100644
--- a/atomate/vasp/test_files/SCAN_structure_optimization_LiH/inputs/INCAR
+++ b/atomate/vasp/test_files/SCAN_structure_optimization_LiH/inputs/INCAR
@@ -12,7 +12,7 @@ KSPACING = 0.34292160173571584
 LAECHG = True
 LASPH = True
 LCHARG = True
-LELF = True
+LELF = False
 LMIXTAU = True
 LORBIT = 11
 LREAL = Auto