Merge branch 'v0.10.0' into 'master'

Merge v0.10.0 into master for release

Closes #475, #484, #497, #492, #498, and #500

See merge request !283

.gitignore

@@ -5,6 +5,7 @@
 .python-version
 .ipynb_checkpoints/
 .python-version
+.coverage_html/
 __pycache__
 .mypy_cache
 *.pyc
@@ -12,7 +13,8 @@ __pycache__
 /data/
 .volumes/
 .pytest_cache/
-.coverage
+.coverage*
+htmlcov
 try.http
 project/
 test_*/
@@ -23,8 +25,8 @@ target/
 .vscode/
 vscode/
 nomad.yaml
-./gunicorn.log.conf
-./gunicorn.conf
+gunicorn.log.conf
+gunicorn.conf
 build/
 dist/
 setup.json
@@ -33,4 +35,5 @@ gui/src/metainfo.json
 gui/src/searchQuantities.json
 examples/workdir/
 gunicorn.log.conf
-nomad/gitinfo.py
\ No newline at end of file
+nomad/gitinfo.py
+*/node_modules/

.gitlab-ci.yml

@@ -164,9 +164,9 @@ deploy dev:
   script:
     - RELEASE_NAME=`echo ${CI_COMMIT_REF_NAME} | sed -e 's/[^A-Za-z0-9\-]/-/g'`
     - helm dependency update ops/helm/nomad
-    - helm upgrade --namespace nomad --install $RELEASE_NAME ops/helm/nomad -f ops/helm/nomad/deployments/dev-values.yaml --set proxy.external.path=/dev/nomad/$RELEASE_NAME,image.tag=$CI_COMMIT_REF_NAME,roll=true --wait
+    - helm upgrade --namespace nomad --install $RELEASE_NAME ops/helm/nomad -f ops/helm/nomad/deployments/dev-values.yaml --set proxy.external.path=/dev/rae/$RELEASE_NAME,image.tag=$CI_COMMIT_REF_NAME,roll=true --wait
     - docker pull $TEST_IMAGE
-    - docker run -t -e NOMAD_KEYCLOAK_REALM_NAME=fairdi_nomad_prod $TEST_IMAGE python -m nomad.cli client -n https://nomad-lab.eu/dev/nomad/$RELEASE_NAME/api -u test -w $CI_NOMAD_TEST_PASSWORD integrationtests  --skip-publish --skip-doi
+    - docker run -t -e NOMAD_KEYCLOAK_REALM_NAME=fairdi_nomad_prod $TEST_IMAGE python -m nomad.cli client -n https://nomad-lab.eu/dev/rae/$RELEASE_NAME/api -u test -w $CI_NOMAD_TEST_PASSWORD integrationtests  --skip-publish --skip-doi
   except:
     - /^dev-.*$/
   when: manual
@@ -178,13 +178,27 @@ deploy prod beta:
     - echo ${CI_K8S_PROD_CONFIG} | base64 -d > ${KUBECONFIG}
   script:
     - helm dependency update ops/helm/nomad
-    - helm upgrade --install nomad-prod-test ops/helm/nomad -f ops/helm/nomad/deployments/prod-beta-values.yaml --set image.tag=$CI_COMMIT_REF_NAME,roll=true --wait
+    - helm upgrade --install nomad-beta ops/helm/nomad -f ops/helm/nomad/deployments/prod-beta-values.yaml --set image.tag=$CI_COMMIT_REF_NAME,roll=true --wait
     - docker pull $TEST_IMAGE
     - docker run -t -e NOMAD_KEYCLOAK_REALM_NAME=fairdi_nomad_prod $TEST_IMAGE python -m nomad.cli client -n https://nomad-lab.eu/prod/rae/beta/api -u test -w $CI_NOMAD_TEST_PASSWORD integrationtests  --skip-publish --skip-doi
   except:
     - /^dev-.*$/
   when: manual
 
+deploy prod test:
+  stage: release
+  before_script:
+    - mkdir -p /etc/deploy
+    - echo ${CI_K8S_PROD_CONFIG} | base64 -d > ${KUBECONFIG}
+  script:
+    - helm dependency update ops/helm/nomad
+    - helm upgrade --install nomad-test ops/helm/nomad -f ops/helm/nomad/deployments/prod-test-values.yaml --set image.tag=$CI_COMMIT_REF_NAME,roll=true --wait
+    - docker pull $TEST_IMAGE
+    - docker run -t -e NOMAD_KEYCLOAK_REALM_NAME=fairdi_nomad_prod $TEST_IMAGE python -m nomad.cli client -n https://nomad-lab.eu/prod/rae/test/api -u test -w $CI_NOMAD_TEST_PASSWORD integrationtests  --skip-publish --skip-doi
+  except:
+    - /^dev-.*$/
+  when: manual
+
 release latest image:
   stage: release
   script:

.gitmodules

@@ -4,191 +4,208 @@
 	branch = nomad-fair
 [submodule "dependencies/parsers/vasp"]
 	path = dependencies/parsers/vasp
-	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-vasp.git
-	branch = nomad-fair
+	url = https://github.com/nomad-coe/nomad-parser-vasp.git
+	branch = master
 [submodule "dependencies/parsers/exciting"]
 	path = dependencies/parsers/exciting
-	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-exciting-fairdi.git
-	branch = nomad-fair
+	url = https://github.com/nomad-coe/nomad-parser-exciting.git
+	branch = master
 [submodule "dependencies/parsers/fhi-aims"]
 	path = dependencies/parsers/fhi-aims
-	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-fhi-aims.git
-	branch = nomad-fair
+	url = https://github.com/nomad-coe/nomad-parser-fhi-aims.git
+	branch = master
 [submodule "dependencies/parsers/cp2k"]
 	path = dependencies/parsers/cp2k
-	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-cp2k.git
-	branch = nomad-fair
+	url = https://github.com/nomad-coe/nomad-parser-cp2k.git
+	branch = master
 [submodule "dependencies/parsers/crystal"]
 	path = dependencies/parsers/crystal
-	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-crystal.git
-	branch = nomad-fair
+	url = https://github.com/nomad-coe/nomad-parser-crystal.git
+	branch = master
 [submodule "dependencies/parsers/cpmd"]
 	path = dependencies/parsers/cpmd
-	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-cpmd.git
-	branch = nomad-fair
+	url = https://github.com/nomad-coe/nomad-parser-cpmd.git
+	branch = master
 [submodule "dependencies/parsers/nwchem"]
 	path = dependencies/parsers/nwchem
-	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-nwchem.git
-	branch = nomad-fair
+	url = https://github.com/nomad-coe/nomad-parser-nwchem.git
+	branch = master
 [submodule "dependencies/parsers/bigdft"]
 	path = dependencies/parsers/bigdft
-	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-big-dft.git
-	branch = nomad-fair
+	url = https://github.com/nomad-coe/nomad-parser-bigdft.git
+	branch = master
 [submodule "dependencies/parsers/wien2k"]
 	path = dependencies/parsers/wien2k
-	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-wien2k.git
-	branch = nomad-fair
+	url = https://github.com/nomad-coe/nomad-parser-wien2k.git
+	branch = master
 [submodule "dependencies/parsers/band"]
 	path = dependencies/parsers/band
-	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-band.git
+	url = https://github.com/nomad-coe/nomad-parser-band.git
+	branch = master
 [submodule "dependencies/parsers/gaussian"]
 	path = dependencies/parsers/gaussian
-	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-gaussian.git
-	branch = nomad-fair
+	url = https://github.com/nomad-coe/nomad-parser-gaussian.git
+	branch = master
 [submodule "dependencies/parsers/quantum-espresso"]
 	path = dependencies/parsers/quantum-espresso
 	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-quantum-espresso.git
 	branch = nomad-fair
 [submodule "dependencies/parsers/abinit"]
 	path = dependencies/parsers/abinit
-	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-abinit.git
-	branch = nomad-fair
+	url = https://github.com/nomad-coe/nomad-parser-abinit.git
+	branch = master
 [submodule "dependencies/parsers/orca"]
 	path = dependencies/parsers/orca
-	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-orca.git
-	branch = nomad-fair
+	url = https://github.com/nomad-coe/nomad-parser-orca.git
+	branch = master
 [submodule "dependencies/parsers/castep"]
 	path = dependencies/parsers/castep
-	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-castep.git
-	branch = nomad-fair
+	url = https://github.com/nomad-coe/nomad-parser-castep.git
+	branch = master
 [submodule "dependencies/parsers/dl-poly"]
 	path = dependencies/parsers/dl-poly
-	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-dl-poly.git
-	branch = nomad-fair
+	url = https://github.com/nomad-coe/nomad-parser-dl-poly.git
+	branch = master
 [submodule "dependencies/parsers/lib-atoms"]
 	path = dependencies/parsers/lib-atoms
-	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-lib-atoms.git
-	branch = nomad-fair
+	url = https://github.com/nomad-coe/nomad-parser-lib-atoms.git
+	branch = master
 [submodule "dependencies/parsers/octopus"]
 	path = dependencies/parsers/octopus
-	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-octopus.git
-	branch = nomad-fair
+	url = https://github.com/nomad-coe/nomad-parser-octopus.git
+	branch = master
 [submodule "dependencies/parsers/phonopy"]
 	path = dependencies/parsers/phonopy
 	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-phonopy.git
 	branch = nomad-fair
 [submodule "dependencies/parsers/gpaw"]
 	path = dependencies/parsers/gpaw
-	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-gpaw.git
-	branch = nomad-fair
+	url = https://github.com/nomad-coe/nomad-parser-gpaw.git
+	branch = master
 [submodule "dependencies/parsers/atk"]
 	path = dependencies/parsers/atk
-	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-atk.git
-	branch = nomad-fair
+	url = https://github.com/nomad-coe/nomad-parser-atk.git
+	branch = master
 [submodule "dependencies/parsers/gulp"]
 	path = dependencies/parsers/gulp
-	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-gulp.git
-	branch = nomad-fair
+	url = https://github.com/nomad-coe/nomad-parser-gulp.git
+	branch = master
 [submodule "dependencies/parsers/siesta"]
 	path = dependencies/parsers/siesta
-	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-siesta.git
-	branch = nomad-fair
+	url = https://github.com/nomad-coe/nomad-parser-siesta.git
+	branch = master
 [submodule "dependencies/parsers/elk"]
 	path = dependencies/parsers/elk
-	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-elk.git
-	branch = nomad-fair
+	url = https://github.com/nomad-coe/nomad-parser-elk.git
+	branch = master
 [submodule "dependencies/parsers/elastic"]
 	path = dependencies/parsers/elastic
-	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-elastic.git
-	branch = nomad-fair
+	url = https://github.com/nomad-coe/nomad-parser-elastic.git
+	branch = master
 [submodule "dependencies/parsers/gamess"]
 	path = dependencies/parsers/gamess
-	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-gamess.git
-	branch = nomad-fair
+	url = https://github.com/nomad-coe/nomad-parser-gamess.git
+	branch = master
 [submodule "dependencies/parsers/turbomole"]
 	path = dependencies/parsers/turbomole
-	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-turbomole.git
-	branch = nomad-fair
+	url = https://github.com/nomad-coe/nomad-parser-turbomole.git
+	branch = master
 [submodule "dependencies/parsers/skeleton"]
 	path = dependencies/parsers/skeleton
 	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-skeleton.git
 	branch = nomad-fair
 [submodule "dependencies/parsers/mpes"]
 	path = dependencies/parsers/mpes
-	url = https://gitlab.mpcdf.mpg.de/rpx/parser-mpes.git
-	branch = nomad-fair
+	url = https://github.com/nomad-coe/nomad-parser-mpes.git
+	branch = master
 [submodule "dependencies/parsers/aptfim"]
 	path = dependencies/parsers/aptfim
-	url = https://gitlab.mpcdf.mpg.de/mkuehbac/parser-aptfim.git
-	branch = nomad-fair
+	url = https://github.com/nomad-coe/nomad-parser-aptfim.git
+	branch = master
 [submodule "dependencies/parsers/dmol3"]
 	path = dependencies/parsers/dmol3
-	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-dmol3.git
-	branch = nomad-fair
+	url = https://github.com/nomad-coe/nomad-parser-dmol3.git
+	branch = master
 [submodule "dependencies/parsers/fleur"]
 	path = dependencies/parsers/fleur
-	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-fleur.git
-	branch = nomad-fair
+	url = https://github.com/nomad-coe/nomad-parser-fleur.git
+	branch = master
 [submodule "dependencies/parsers/molcas"]
 	path = dependencies/parsers/molcas
-	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-molcas.git
-	branch = nomad-fair
+	url = https://github.com/nomad-coe/nomad-parser-molcas.git
+	branch = master
 [submodule "dependencies/parsers/qbox"]
 	path = dependencies/parsers/qbox
-	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-qbox.git
-	branch = nomad-fair
+	url = https://github.com/nomad-coe/nomad-parser-qbox.git
+	branch = master
 [submodule "dependencies/parsers/onetep"]
 	path = dependencies/parsers/onetep
-	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-onetep.git
-	branch = nomad-fair
+	url = https://github.com/nomad-coe/nomad-parser-onetep.git
+	branch = master
 [submodule "dependencies/optimade-python-tools"]
 	path = dependencies/optimade-python-tools
 	url = https://github.com/markus1978/optimade-python-tools.git
 [submodule "dependencies/parsers/namd"]
     path = dependencies/parsers/namd
-    url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-namd.git
+	url = https://github.com/nomad-coe/nomad-parser-namd.git
+	branch = master
 [submodule "dependencies/parsers/charmm"]
     path = dependencies/parsers/charmm
-    url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-charmm.git
+	url = https://github.com/nomad-coe/nomad-parser-charmm.git
+	branch = master
 [submodule "dependencies/parsers/dftbplus"]
     path = dependencies/parsers/dftbplus
-    url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-dftb-plus.git
+	url = https://github.com/nomad-coe/nomad-parser-dftbplus.git
+	branch = master
 [submodule "dependencies/parsers/asap"]
     path = dependencies/parsers/asap
-    url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-asap.git
+	url = https://github.com/nomad-coe/nomad-parser-asap.git
+	branch = master
 [submodule "dependencies/parsers/fplo"]
     path = dependencies/parsers/fplo
-    url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-fplo.git
+	url = https://github.com/nomad-coe/nomad-parser-fplo.git
+	branch = master
 [submodule "dependencies/parsers/mopac"]
     path = dependencies/parsers/mopac
-    url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-mopac.git
+	url = https://github.com/nomad-coe/nomad-parser-mopac.git
+	branch = master
 [submodule "dependencies/parsers/amber"]
     path = dependencies/parsers/amber
-    url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-amber.git
+	url = https://github.com/nomad-coe/nomad-parser-amber.git
+	branch = master
 [submodule "dependencies/parsers/gromacs"]
     path = dependencies/parsers/gromacs
-    url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-gromacs.git
+	url = https://github.com/nomad-coe/nomad-parser-gromacs.git
+	branch = master
 [submodule "dependencies/parsers/gromos"]
     path = dependencies/parsers/gromos
-    url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-gromos.git
+	url = https://github.com/nomad-coe/nomad-parser-gromos.git
+	branch = master
 [submodule "dependencies/parsers/lammps"]
     path = dependencies/parsers/lammps
-    url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-lammps.git
+	url = https://github.com/nomad-coe/nomad-parser-lammps.git
+	branch = master
 [submodule "dependencies/parsers/openkim"]
     path = dependencies/parsers/openkim
-    url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-openkim.git
+	url = https://github.com/nomad-coe/nomad-parser-openkim.git
+	branch = master
 [submodule "dependencies/parsers/tinker"]
     path = dependencies/parsers/tinker
-    url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-tinker.git
+	url = https://github.com/nomad-coe/nomad-parser-tinker.git
+	branch = master
 [submodule "dependencies/encyclopedia-gui"]
 	path = dependencies/encyclopedia-gui
 	url = https://gitlab.mpcdf.mpg.de/nomad-lab/encyclopedia-gui.git
+[submodule "dependencies/materia"]
+	path = dependencies/materia
+	url = https://github.com/nomad-coe/materia
 [submodule "dependencies/nomad-dos-fingerprints"]
 	path = dependencies/nomad-dos-fingerprints
 	url = https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-dos-fingerprints.git
 [submodule "dependencies/parsers/eelsdb"]
 	path = dependencies/parsers/eelsdb
-	url = https://gitlab.mpcdf.mpg.de/nomad-lab/eelsdb.git
+	url = https://github.com/nomad-coe/nomad-parser-eelsdb.git
+	branch = master
 [submodule "dependencies/parsers/example"]
 	path = dependencies/parsers/example
 	url = https://github.com/nomad-coe/nomad-parser-example.git

.pylintrc

@@ -3,7 +3,7 @@
 # A comma-separated list of package or module names from where C extensions may
 # be loaded. Extensions are loading into the active Python interpreter and may
 # run arbitrary code.
-extension-pkg-whitelist=
+extension-pkg-whitelist=pydantic
 
 # Add files or directories to the blacklist. They should be base names, not
 # paths.
@@ -666,7 +666,7 @@ ignore-on-opaque-inference=yes
 # List of class names for which member attributes should not be checked (useful
 # for classes with dynamically set attributes). This supports the use of
 # qualified names.
-ignored-classes=optparse.Values,thread._local,_thread._local
+ignored-classes=optparse.Values,thread._local,_thread._local,SearchResponse
 
 # List of module names for which member attributes should not be checked
 # (useful for modules/projects where namespaces are manipulated during runtime

Dockerfile

@@ -87,6 +87,7 @@ WORKDIR /app
 ENV PATH /app/node_modules/.bin:$PATH
 COPY gui/package.json /app/package.json
 COPY gui/yarn.lock /app/yarn.lock
+COPY dependencies/materia /dependencies/materia
 RUN yarn
 COPY gui /app
 COPY --from=build /install/gui/src/metainfo.json /app/src/metainfo.json
@@ -123,12 +124,12 @@ COPY --from=build /install/docs/.build /app/docs/.build
 COPY --from=build /usr/local/bin/nomad /usr/bin/nomad
 # copy the gui
 RUN mkdir -p /app/gui
-COPY --from=gui_build /app/build /app/nomad/app/static/gui
+COPY --from=gui_build /app/build /app/nomad/app/flask/static/gui
 # copy the encyclopedia gui production code
-COPY --from=gui_build /encyclopedia /app/nomad/app/static/encyclopedia
+COPY --from=gui_build /encyclopedia /app/nomad/app/flask/static/encyclopedia
 # remove the developer config on the gui, will be generated by run.sh from nomad.yaml
-RUN rm -f /app/nomad/app/static/gui/env.js
-RUN rm -f /app/nomad/app/static/encyclopedia/conf.js
+RUN rm -f /app/nomad/app/flask/static/gui/env.js
+RUN rm -f /app/nomad/app/flask/static/encyclopedia/conf.js
 # build the python package dist
 RUN python setup.py compile
 RUN python setup.py sdist

MANIFEST.in

-recursive-include dependencies/optimade-python-tools *.txt *.g *.py *.ini
+recursive-include dependencies/optimade-python-tools *.txt *.g *.py *.ini *.json
 recursive-include nomad *.json *.j2 *.md *.yaml
 include nomad/units/*.txt
 include README.md

README.md

@@ -46,6 +46,12 @@ contributing, and API reference.
 
 Omitted versions are plain bugfix releases with only minor changes and fixes.
 
+### v0.10.0
+- The entries page shows visualizations for key properties of the underlying data
+- A new more consistent API (/api/v1) alongside the old API (/api)
+- OPTIMADE implementation based on optimade-python-tools
+- Re-written parsers for VASP, FHI-aims, exciting, ABINIT, and Crystal
+
 ### v0.9.9
 - A rdf-API that provides dcat datasets and catalog for NOMAD entries.
 - Support to directly publish upon upload via API.

README.parsers.md

@@ -83,8 +83,8 @@ pip install nomad-lab
 Clone the parser project and install it in development mode:
 
 ```
-git clone $parserGitUrl$ parser-$codeName$
-pip install -e parser-$codeName$
+git clone $parserGitUrl$ nomad-parser-$codeName$
+pip install -e nomad-parser-$codeName$
 ```
 
 Running the parser now, will use the parser's Python code from the clone project.

materia @ 51e2d0d8

+Subproject commit 51e2d0d8d30d29f0399bd669aa7cfbb9f12aa94b

nomad-dos-fingerprints @ f55b5ad7

-Subproject commit 562ae7d26fa108c7c31ebe38775c767aba1e642c
+Subproject commit f55b5ad7826793c20d93a73fab01d028fbb44b00

abinit @ b6b97154

-Subproject commit 74651abd3196ffdd919efc5069053adb3fb16d71
+Subproject commit b6b9715460a414af4af433bc44a832c97319080f

amber @ 1b90ae21

-Subproject commit f2cf15804d33a9f536407321ab768a8367426820
+Subproject commit 1b90ae21854de8925fa8d7f7cf646f93310a9000

aptfim @ 0bb9e846

-Subproject commit b621df7c0d64d52fba09b610f5bcc8181433b16c
+Subproject commit 0bb9e8468d947dcdeb19ca519d0b99d62121865a

asap @ 41654e54

-Subproject commit 8c5326de349ba3d1dfe33327e6b045fdc70b689d
+Subproject commit 41654e543ee787f94864bcc0dd81f9f49bb2cde7

atk @ 25b11eb5

-Subproject commit 199a7322b7a00c3b658b0b328219b58ecc227c84
+Subproject commit 25b11eb543374b970cf0b3bf3f567b94da1fee31

band @ 1e4ec48d

-Subproject commit a3bb039a1a2ee9672474f4be508b7a63a8320d4b
+Subproject commit 1e4ec48d656dbe9fadccc31afd2b858a5c1cc5cd

bigdft @ 2d899417

-Subproject commit 5eb087b3ab79f2353a8412a8eecf188b31427298
+Subproject commit 2d8994176e9c458879628d13bb5d3acec73f21e2

castep @ d1c8f964

-Subproject commit 10fce35ed127f3732437d595fb5cb9b28dcafecd
+Subproject commit d1c8f9640a80b79656067f468db7955a18783883

charmm @ 23b8f3d9

-Subproject commit 1dcadec2e970ba64888b1f6892560d4c62cb6e14
+Subproject commit 23b8f3d9081b62cf80a69b646b0444471d3b7740

cp2k @ b11c18bb

-Subproject commit e85232d762379860852c6c5d7b6b127e38ec5b7b
+Subproject commit b11c18bb9e0781b80b7c5c49fbaf5ec6d97831ed