diff --git a/_data/inputkv.yml b/_data/inputkv.yml
index bea7bcf..9f18649 100644
--- a/_data/inputkv.yml
+++ b/_data/inputkv.yml
@@ -15,7 +15,8 @@ general:
- comm: "`bin`, `binary`"
descript: >
- Specify a `xtb` binary as a *string*. Used for *legacy* runtypes of CREST.
+ Specify a `xtb` binary as a *string*. Used for *legacy* runtypes of CREST.
+ This is equivalent to the `--xnam` cmd argumnet.
For new integrations use the `binary` option within the `[calculation.level]` block.
- key: runtype
@@ -24,11 +25,22 @@ general:
The possible values are:
vals:
- "`none` - do nothing"
+ - "`singlepoint`,`sp` - perform a single calculation for the input structure"
- "`ancopt`,`optimize` - optimize the input structure"
- - "`ancopt_ensemble`,`optimize_ensemble` - optimize the input ensemble,
+ - "`numhess` - numerical calculation of second derivatives"
+ - "`ancopt_ensemble`,`optimize_ensemble`,`mdopt` - optimize the input ensemble,
similar to the `--mdopt` function."
+ - "`screen_ensemble`,`screen` - optimize the input ensemble in a multistep procedure
+ and sort, similar to the `--screen` function."
- "`md`,`mtd`,`dynamics`,`metadynamics` - perform a (meta)dynamics simulation."
- - "`mecp`,`mecp_search` - MECP search algorithm"
+ - "`imtd-mtd` - Standard conformational sampling algo based on metadynamics"
+ - "`nci-mtd`,`nci` - perform sampling with a wall potential (NCI_MTD workflow)"
+ - "`entropy`,`imtd-smtd` - perform extensive sampling targeting configurational entropy"
+
+
+ - key: constraints
+ descript: >
+ Specify a file with the `xtb`-style structure constraints to be included in the calculation.
- key: preopt
descript: >
@@ -63,6 +75,14 @@ calculation:
Activate/Deactivate the energy printout via `elog`.
Specify as *boolean* (`true`/`false`)
+ - key: opt_engine
+ descript: >
+ Select geometry optimization algorithm as a *string*.
+ vals:
+ - "`ancopt` - Use the ANCOPT algorithm (RFO with internal coordinates)"
+ - "`rfo` - Use a rational function algorithm (Cartesian coordinates)"
+ - "`gd` - Use a simple gradient descent algorithm (Cartesian coordinates)"
+
- key: hess_update
descript: >
Select the Hessian update method for ANCOPT as a *string*.
@@ -73,7 +93,31 @@ calculation:
- "`sr1` - Use the symmetric rank one (SR1) update method"
- "`bofill` - Use the Bofill type update"
- "`schlegel` - Use the Farkas-Schlegel type update"
-
+
+ - key: maxcycle
+ descript: >
+ Specify maximum optimization cycles an *integer*
+
+ - key: optlev
+ descript: >
+ Specify default settings/convergence conditions in geometry optimization (see Tab. IV of
+ https://doi.org/10.1063/5.0197592). Pre-defined levels are `crude`, `vloose`, `loose`,
+ `normal`, `tight`, `vtight`, `extreme` and must be provided as a *string*
+
+ - key: converge_e
+ descript: >
+ Specify energy convergence criterium for geometry optimization as a *real* in Hartree
+
+ - key: converge_g
+ descript: >
+ Specify gradient norm/RMS force convergence criterium for geometry optimization as a *real* in Hartree/Bohr
+
+ - key: freeze
+ descript: >
+ Provide a list of atoms which shall be enitrely frozen in geometry optimization and MD
+ simulations. The atom list should be given as a *string* in the [atom list format](../documentation/coords.html#atomlists)
+
+
calclevel:
@@ -83,8 +127,17 @@ calclevel:
This will instruct CREST on the format of energies and gradients that shall be read.
Possible values are:
vals:
+ - "`tblite` - Select [`tblite` ](https://github.com/tblite/tblite) as calculation backend, should be used in combination with the `tblite_level` argument"
+ - "`gfn2` - Quick selection of GFN2-xTB via [`tblite` ](https://github.com/tblite/tblite)"
+ - "`gfn1` - Quick selection of GFN1-xTB via [`tblite` ](https://github.com/tblite/tblite)"
+ - "`gfnff` - Select GFN-FF via the gfnff-submodule project"
+ - "`gfn0` - Select GFN0-xTB via the gfn0-submodule project"
+ - "`gfn0*` - Select a special GFN0-xTB calculator used for MECP calculations (see [https://doi.org/10.1021/acs.jpclett.3c00494](https://doi.org/10.1021/acs.jpclett.3c00494)"
- "`xtb`,`gfn`,`gfn-xtb` - Select GFN*n*-xTB method calculations
- performed via the `xtb` program"
+ performed via the `xtb` program. Should be used in combination with the `binary`
+ option within this block. However, this setting is not generally recommended because
+ it will be much slower than the `tblite` backend."
+ - "`orca` - ORCA subprocesses. Requires to use the arguments `orca_cmd` as well as `orca_template` in addition to this argument. "
- "`generic` - Call a generic script. The script should process the coordinates that
crest writes into a file `genericinp.xyz` and you must know how to obtain the gradient
(see options `gradtype` and `gradfile` below)`"
@@ -92,14 +145,10 @@ calclevel:
- comm: "`bin`, `binary`"
descript: >
Select the program/binary/script name to be executed by CREST in order to generate
- energies and gradients. Can be a full path. Specify as a *string*.
-
- - key: flags
- descript: >
- Specify any arguments that are passed to the selected binary as a *string*.
- This must exclude arguments generated by CREST, such as the molecular charge
- for `xtb` calculations.
- Be careful not to abuse this option!
+ energies and gradients. Can be a full path. Specify as a *string*. Should not be
+ confused with the `bin` command in the main block, nor with the `--xnam` functionality
+ via the command line settings. If addressing `xtb` via this option, include all command
+ line arguments like `-alpb` to this like you would call the binary on its own.
- comm: "`dir`, `calcspace`"
descript: >
diff --git a/page/installation/install_compile.md b/page/installation/install_compile.md
index 138e769..071e877 100644
--- a/page/installation/install_compile.md
+++ b/page/installation/install_compile.md
@@ -24,28 +24,11 @@ summary: "This guide contains instructions for compiling CREST from source."
In order to compile CREST from source you will need a Fortran and C compiler.
We recommend either the Intel `ifort`/`icx` or GNU `gfortran`/`gcc` compilers.
-Both compilers can be obtained free-of-charge, but in our own developments we primairly use the Intel compilers.
+Both compilers can be obtained free-of-charge, but you'll only need one of them.
A quick reference on where to obtain either one is proveded in the following.
-{% include note.html content="We recommend the `ifort`/`icx` compilers. The `icx` compiler replaces `icc`, for which Intel has now discontinued support." %}
-
-### 1. Intel compilers via oneAPI
-
-The `ifort` and `icx` compilers have become publically available only recently with the introduction of Intel's [oneAPI initiative {% include elink.html %}](https://www.oneapi.io/).
-You will need to first install the [Intel oneAPI Base Toolkit {% include elink.html %}](https://www.intel.com/content/www/us/en/developer/tools/oneapi/toolkits.html#base-kit) and
-afterwards the [Intel oneAPI HPC Toolkit {% include elink.html %}](https://www.intel.com/content/www/us/en/developer/tools/oneapi/toolkits.html#hpc-kit).
-Follow the instructions and check the installation via
-```bash
-ifort -v
-```
-If this gives you a version number, set these compilers as your defaults:
-```bash
-export FC=ifort CC=icx
-```
-
-
-### 2. GNU compilers
+### 1. GNU compilers
Installing the `gfortran` and `gcc` compilers on Unix systems is fairly straight-foward.
The installation can be done directly via the commandline, e.g., with
@@ -73,6 +56,27 @@ If you decided on the GNU compilers, set them as your defaults:
export FC=gfortran CC=gcc
```
+In case you are going for the GNU compilers, it also makes sense to install openBLAS as a linear algebra backend, for example on Ubuntu via
+```bash
+sudo apt-get install libopenblas-dev
+```
+
+
+### 2. Intel compilers via oneAPI
+
+The `ifort` and `icx` compilers have become publically available only recently with the introduction of Intel's [oneAPI initiative {% include elink.html %}](https://www.oneapi.io/).
+You will need to first install the [Intel oneAPI Base Toolkit {% include elink.html %}](https://www.intel.com/content/www/us/en/developer/tools/oneapi/toolkits.html#base-kit) and
+afterwards the [Intel oneAPI HPC Toolkit {% include elink.html %}](https://www.intel.com/content/www/us/en/developer/tools/oneapi/toolkits.html#hpc-kit).
+Follow the instructions and check the installation via
+```bash
+ifort -v
+```
+If this gives you a version number, set these compilers as your defaults:
+```bash
+export FC=ifort CC=icx
+```
+
+
---
## Install via CMake
diff --git a/page/releases/release_continuous.md b/page/releases/release_continuous.md
index 878955a..c628f9d 100644
--- a/page/releases/release_continuous.md
+++ b/page/releases/release_continuous.md
@@ -15,5 +15,11 @@ permalink: /page/releases/release_continuous.html
The continuous release of CREST can be found at [**https://github.com/crest-lab/crest/releases/tag/latest** {{ site.data.icons.github }}](https://github.com/crest-lab/crest/releases/tag/latest)
-It is automatically build from the most current commit on the CREST main branch, using the meson build system and the `ifort`/`icc` compilers.
+It is automatically build from the most current commit on the CREST main branch, once using the `meson` build system with `ifort`/`icx` compilers and once with GNU compilers and openBLAS as linear algebra backend.
+
+To use the program simply download the tar ball, unpack it
+```bash
+tar -xf crest-gnu-12-ubuntu-latest.tar.xz
+```
+and add the binary to your program path (see [**here**]({{site.baseurl}}//page/installation/install_basic.html#installation-from-precompiled-binaries)). Being statically linked, the binaries should not need any further dependencies at run time.
diff --git a/page/releases/release_current.md b/page/releases/release_current.md
index 87b3cfa..8b11530 100644
--- a/page/releases/release_current.md
+++ b/page/releases/release_current.md
@@ -1,6 +1,6 @@
---
layout: default
-title: Release 3.0
+title: Release 3.0.x
parent: Releases
nav_order: 3
toc: false
@@ -8,13 +8,30 @@ summary: "Release notes for most current CREST version"
permalink: /page/releases/release_current.html
---
-# CREST Release 3.0
+# CREST Release 3.0.x
{: .no_toc }