mostly docs; fix install script location

molmod · Jul 28, 2024 · 1146d66 · 1146d66
1 parent 2e55f67
commit 1146d66
Show file tree

Hide file tree

Showing 9 changed files with 121 additions and 1,141 deletions.
diff --git a/README.md b/README.md
@@ -93,8 +93,8 @@ order:
    config.yaml` one). See if there are any clues. If it has contents which you don't
    understand, open an issue. If there's seemingly nothing there, go to step 2.
 2. Check Parsl's log file. This can be found in the current working directory, under
-   `psiflow_internal/parsl.log`. If it's a long file, search for any errors using `error`,
-   `Error`, `ERROR`, ... If you find anything suspicious but do not know how to solve it,
+   `psiflow_internal/parsl.log`. If it's a long file, search for any errors using `Error`
+   or `ERROR`. If you find anything suspicious but do not know how to solve it,
    open an issue.
 3. Check the output files of individual ML training, QM singlepoints, or i-PI molecular
    dynamics runs. These can be found under `psiflow_internal/000/task_logs/*`.

diff --git a/configs/hortense.yaml b/configs/hortense.yaml
@@ -7,8 +7,6 @@ ModelEvaluation:
   cores_per_worker: 12
   gpu: True
   max_simulation_time: 20
-  env_vars:
-    KMP_BLOCKTIME: "1"
   slurm:
     partition: "gpu_rome_a100"
     account: "2023_070"
@@ -21,8 +19,6 @@ ModelTraining:
   cores_per_worker: 12
   gpu: true
   max_training_time: 40
-  env_vars:
-    OMP_PROC_BIND: "spread"
   slurm:
     partition: "gpu_rome_a100"
     account: "2023_070"

diff --git a/configs/lumi.yaml b/configs/lumi.yaml
@@ -29,8 +29,7 @@ ModelEvaluation:
 ModelTraining:
   cores_per_worker: 7
   gpu: true
-  env_vars:
-    OMP_PROC_BIND: "spread"
+  multigpu: true
   slurm:
     partition: "standard-g"
     account: "project_465001125"

diff --git a/docs/free_energy.md b/docs/free_energy.md
@@ -0,0 +1 @@
+TODO
diff --git a/docs/index.md b/docs/index.md
diff --git a/docs/install.sh b/docs/install.sh
@@ -0,0 +1,18 @@
+#!/bin/sh
+
+curl -Ls https://micro.mamba.pm/api/micromamba/linux-64/latest | tar -xvj bin/micromamba
+export MAMBA_ROOT_PREFIX=$(pwd) # optional, defaults to ~/micromamba
+
+eval "$(./bin/micromamba shell hook -s posix)"
+micromamba activate
+micromamba create -n _psiflow_env -y python=3.10 pip ndcctools=7.11.1 -c conda-forge
+micromamba activate _psiflow_env
+pip install git+https://github.com/molmod/psiflow
+
+# create activate.sh
+echo 'ORIGDIR=$PWD' >>activate.sh # prevent variable substitution
+echo "cd $(pwd)" >>activate.sh
+echo "export MAMBA_ROOT_PREFIX=$(pwd)" >>activate.sh
+echo 'eval "$(./bin/micromamba shell hook -s posix)"' >>activate.sh
+echo "micromamba activate _psiflow_env" >>activate.sh
+echo 'cd $ORIGDIR' >>activate.sh # prevent variable substitution
diff --git a/docs/learning.md b/docs/learning.md
diff --git a/examples/submit/lumi.yaml b/examples/submit/lumi.yaml
@@ -29,6 +29,7 @@ ModelEvaluation:
 ModelTraining:
   cores_per_worker: 7
   gpu: true
+  multigpu: true
   slurm:
     partition: "standard-g"
     account: "project_465001125"

diff --git a/mkdocs.yml b/mkdocs.yml
@@ -29,6 +29,7 @@ nav:
   - QM calculations: reference.md
   - ML potentials: models.md
   - online learning: learning.md
+  - free energy calculations: free_energy.md
   - setup & configuration: configuration.md
 
 plugins: